(4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one

C21H30O2 — CID 11449856

IUPAC(4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C=CC[C@@H]2O
InChIInChI=1S/C21H30O2/c1-3-21-12-10-17-16(18(21)5-4-6-19(21)23)8-7-14-13-15(22)9-11-20(14,17)2/h4-5,13,16-19,23H,3,6-12H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyHKTAWQXTYCGCCZ-CEGNMAFCSA-N
MW314.47 g/mol
LogP4.44
Rot. Bonds1

About (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one

(4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one (PubChem CID 11449856) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
PubChem CID11449856
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C=CC[C@@H]2O
InChIInChI=1S/C21H30O2/c1-3-21-12-10-17-16(18(21)5-4-6-19(21)23)8-7-14-13-15(22)9-11-20(14,17)2/h4-5,13,16-19,23H,3,6-12H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyHKTAWQXTYCGCCZ-CEGNMAFCSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The IUPAC name of (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one (CID 11449856) is (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one.
What is the SMILES notation for (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The canonical SMILES for (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one is CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C=CC[C@@H]2O.
What is the InChIKey of (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The InChIKey is HKTAWQXTYCGCCZ-CEGNMAFCSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-21-12-10-17-16(18(21)5-4-6-19(21)23)8-7-14-13-15(22)9-11-20(14,17)2/h4-5,13,16-19,23H,3,6-12H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1.
What are the key properties of (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one?
(4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one has a molecular weight of 314.47 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 11449856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).