65126
  -OEChem-05122402262D

 52 54  0     1  0  0  0  0  0999 V2000
    2.9340    1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    2.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -2.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -3.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -3.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -2.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -0.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    2.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419    2.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 43  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 45  1  0  0  0  0
  4 21  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGgAACAAADwSAmAAyDoAAAgCIAiDSCAACAAAgIAAAiAEEiIgJJjKCFRKAcAEkwBEJmAfK7PTP4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aR,10aS)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>R</I>,10<I>a</I><I>S</I>)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10<I>a</I>-hexahydrophenanthrene-4<I>a</I>-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aR,10aS)-1,1-dimethyl-5,6-bis(oxidanyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,10aS)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QRYRORQUOLYVBU-VBKZILBWSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
332.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  16  8
12  18  8
16  19  8
18  21  8
19  20  8
20  21  8
5  25  6
6  17  5

$$$$