(4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

C20H26O3 — CID 3035841

IUPAC(4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESCC1C[C@]2(C)C(=O)CCC[C@H]2[C@H]2CC(O)c3cc(O)ccc3[C@@H]12
InChIInChI=1S/C20H26O3/c1-11-10-20(2)16(4-3-5-18(20)23)15-9-17(22)14-8-12(21)6-7-13(14)19(11)15/h6-8,11,15-17,19,21-22H,3-5,9-10H2,1-2H3/t11?,15-,16+,17?,19-,20+/m1/s1
InChIKeyXOCWSPCVMKOABQ-JFJAULRUSA-N
MW314.42 g/mol
LogP3.94
Rot. Bonds

About (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

(4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (PubChem CID 3035841) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.

Molecular Properties

Compound Name(4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
PubChem CID3035841
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESCC1C[C@]2(C)C(=O)CCC[C@H]2[C@H]2CC(O)c3cc(O)ccc3[C@@H]12
InChIInChI=1S/C20H26O3/c1-11-10-20(2)16(4-3-5-18(20)23)15-9-17(22)14-8-12(21)6-7-13(14)19(11)15/h6-8,11,15-17,19,21-22H,3-5,9-10H2,1-2H3/t11?,15-,16+,17?,19-,20+/m1/s1
InChIKeyXOCWSPCVMKOABQ-JFJAULRUSA-N
XLogP3.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one with MolForge

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Related Compounds

8-hydroxy-11-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 162852171
13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 18315266
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8S,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 59958339
3-hydroxy-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 143906778
(6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 67651121
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23396844
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The IUPAC name of (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (CID 3035841) is (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.
What is the SMILES notation for (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The canonical SMILES for (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is CC1C[C@]2(C)C(=O)CCC[C@H]2[C@H]2CC(O)c3cc(O)ccc3[C@@H]12.
What is the InChIKey of (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The InChIKey is XOCWSPCVMKOABQ-JFJAULRUSA-N. The full InChI is InChI=1S/C20H26O3/c1-11-10-20(2)16(4-3-5-18(20)23)15-9-17(22)14-8-12(21)6-7-13(14)19(11)15/h6-8,11,15-17,19,21-22H,3-5,9-10H2,1-2H3/t11?,15-,16+,17?,19-,20+/m1/s1.
What are the key properties of (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
(4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one has a molecular weight of 314.42 g/mol, XLogP of 3.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bS,12aS)-6,8-dihydroxy-11,12a-dimethyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is sourced from PubChem (CID 3035841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).