(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one

C22H32O2 — CID 142963680

IUPAC(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
SMILESCC1CCC[C@H]2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C
InChIInChI=1S/C22H32O2/c1-13-10-16-17-7-5-6-14(2)22(17,4)12-19(24)20(16)21(3)9-8-15(23)11-18(13)21/h8-9,11,13-14,16-17,19-20,24H,5-7,10,12H2,1-4H3/t13-,14?,16?,17-,19?,20+,21?,22?/m0/s1
InChIKeyFQSJBTJWJBSNOU-RWSBONDASA-N
MW328.50 g/mol
LogP4.54
Rot. Bonds

About (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one

(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one (PubChem CID 142963680) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one.

Molecular Properties

Compound Name(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
PubChem CID142963680
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
SMILESCC1CCC[C@H]2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C
InChIInChI=1S/C22H32O2/c1-13-10-16-17-7-5-6-14(2)22(17,4)12-19(24)20(16)21(3)9-8-15(23)11-18(13)21/h8-9,11,13-14,16-17,19-20,24H,5-7,10,12H2,1-4H3/t13-,14?,16?,17-,19?,20+,21?,22?/m0/s1
InChIKeyFQSJBTJWJBSNOU-RWSBONDASA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one with MolForge

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Related Compounds

(6S,9S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142985073
(6S,8S,9S,10R,11S,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 175674763
11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123833077
acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220879
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
(2E)-2-hydroxy-2-[(6S,8S,9S,10R,11S,13S,14S)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetaldehyde
CID 138987993
(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142963407
(1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 134575503
(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259

Frequently Asked Questions

What is the IUPAC name of (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one?
The IUPAC name of (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one (CID 142963680) is (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one.
What is the SMILES notation for (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one?
The canonical SMILES for (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one is CC1CCC[C@H]2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C.
What is the InChIKey of (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one?
The InChIKey is FQSJBTJWJBSNOU-RWSBONDASA-N. The full InChI is InChI=1S/C22H32O2/c1-13-10-16-17-7-5-6-14(2)22(17,4)12-19(24)20(16)21(3)9-8-15(23)11-18(13)21/h8-9,11,13-14,16-17,19-20,24H,5-7,10,12H2,1-4H3/t13-,14?,16?,17-,19?,20+,21?,22?/m0/s1.
What are the key properties of (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one?
(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one has a molecular weight of 328.50 g/mol, XLogP of 4.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one is sourced from PubChem (CID 142963680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).