3034394
  DSViewer          3D                             0

 55 56  0  0  0  0  0  0  0  0999 V2000
    2.7153   -3.6331    1.2632 O   0  0  0  0  0  0  0  0  0  1
    5.3781    0.9921    0.3328 C   0  0  1  0  0  0  0  0  0  2
    5.3671    2.5025   -0.2091 C   0  0  2  0  0  0  0  0  0  3
    6.7170    3.3075    0.0522 C   0  0  0  0  0  0  0  0  0  4
    4.0605    0.3297   -0.1485 C   0  0  2  0  0  0  0  0  0  5
    6.5897    0.2891   -0.3290 C   0  0  0  0  0  0  0  0  0  6
    4.1817    3.2842    0.4092 C   0  0  0  0  0  0  0  0  0  7
    7.8572    2.4845   -0.5964 C   0  0  0  0  0  0  0  0  0  8
    7.9086    1.0502    0.0295 C   0  0  0  0  0  0  0  0  0  9
    5.4719    0.8253    1.8873 C   0  0  0  0  0  0  0  0  0 10
    2.8182    2.6216    0.1027 C   0  0  0  0  0  0  0  0  0 11
    2.8783    1.1552    0.4300 C   0  0  0  0  0  0  0  0  0 12
    4.0287   -1.2083    0.2005 C   0  0  0  0  0  0  0  0  0 13
    7.0706    3.5954    1.5401 C   0  0  0  0  0  0  0  0  0 14
    6.6133    4.6804   -0.6416 C   0  0  0  0  0  0  0  0  0 15
    2.8248   -1.9328   -0.4890 C   0  0  0  0  0  0  0  0  0 16
    1.9061    0.6310    1.1722 C   0  0  0  0  0  0  0  0  0 17
    2.8100   -3.4380   -0.1556 C   0  0  1  0  0  0  0  0  0 18
    4.1162   -4.0605   -0.6814 C   0  0  0  0  0  0  0  0  0 19
    1.6424   -4.0742   -0.8789 C   0  0  0  0  0  0  0  0  0 20
    0.7488   -4.8207   -0.2316 C   0  0  0  0  0  0  0  0  0 21
    5.2457    2.4433   -1.2974 H   0  0  0  0  0  0  0  0  0 22
    4.0751    0.4546   -1.2371 H   0  0  0  0  0  0  0  0  0 23
    6.6546   -0.7367    0.0338 H   0  0  0  0  0  0  0  0  0 24
    6.4580    0.2846   -1.4110 H   0  0  0  0  0  0  0  0  0 25
    4.3157    3.3266    1.4901 H   0  0  0  0  0  0  0  0  0 26
    4.1790    4.2957    0.0030 H   0  0  0  0  0  0  0  0  0 27
    7.6784    2.4037   -1.6686 H   0  0  0  0  0  0  0  0  0 28
    8.8085    2.9877   -0.4230 H   0  0  0  0  0  0  0  0  0 29
    8.0024    1.1277    1.1127 H   0  0  0  0  0  0  0  0  0 30
    8.7642    0.5072   -0.3719 H   0  0  0  0  0  0  0  0  0 31
    5.4717   -0.2349    2.1401 H   0  0  0  0  0  0  0  0  0 32
    4.6165    1.3106    2.3575 H   0  0  0  0  0  0  0  0  0 33
    6.3927    1.2841    2.2476 H   0  0  0  0  0  0  0  0  0 34
    2.0427    3.0950    0.7048 H   0  0  0  0  0  0  0  0  0 35
    2.5850    2.7468   -0.9547 H   0  0  0  0  0  0  0  0  0 36
    4.9578   -1.6667   -0.1383 H   0  0  0  0  0  0  0  0  0 37
    3.9387   -1.3237    1.2806 H   0  0  0  0  0  0  0  0  0 38
    8.0088    4.1479    1.5908 H   0  0  0  0  0  0  0  0  0 39
    7.1748    2.6532    2.0782 H   0  0  0  0  0  0  0  0  0 40
    6.2761    4.1871    1.9949 H   0  0  0  0  0  0  0  0  0 41
    7.5307    5.2440   -0.4718 H   0  0  0  0  0  0  0  0  0 42
    5.7673    5.2322   -0.2318 H   0  0  0  0  0  0  0  0  0 43
    6.4686    4.5369   -1.7124 H   0  0  0  0  0  0  0  0  0 44
    1.8944   -1.4834   -0.1419 H   0  0  0  0  0  0  0  0  0 45
    2.9078   -1.8094   -1.5688 H   0  0  0  0  0  0  0  0  0 46
    1.9117   -0.4339    1.4045 H   0  0  0  0  0  0  0  0  0 47
    1.1042    1.2666    1.5478 H   0  0  0  0  0  0  0  0  0 48
    4.1833   -3.9097   -1.7588 H   0  0  0  0  0  0  0  0  0 49
    4.1239   -5.1285   -0.4634 H   0  0  0  0  0  0  0  0  0 50
    4.9677   -3.5847   -0.1948 H   0  0  0  0  0  0  0  0  0 51
    1.5303   -3.9183   -1.9519 H   0  0  0  0  0  0  0  0  0 52
    2.7386   -4.6009    1.4752 H   0  0  0  0  0  0  0  0  0 53
    0.8499   -4.9840    0.8414 H   0  0  0  0  0  0  0  0  0 54
   -0.0835   -5.2682   -0.7749 H   0  0  0  0  0  0  0  0  0 55
 18  1  1  0  0  0
  1 53  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 22  1  0  0  0
  4  8  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 23  1  0  0  0
  6  9  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7 11  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 17  2  0  0  0
 13 16  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAIAAAAAAgABAIAAQAAQAAEgAAAEAGAwPAPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-1-en-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-1-penten-3-ol

> <PUBCHEM_IUPAC_NAME>
(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-pent-1-en-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-1-en-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CECREIRZLPLYDM-QGZVKYPTSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
290.261

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O

> <PUBCHEM_MOLECULAR_WEIGHT>
290.483

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.261

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  5
2  10  5
3  22  6
5  13  5

$$$$
