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

C20H28O2 — CID 11150749

IUPAC(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESC[C@]1(O)CC=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C20H28O2/c1-19-11-9-16-15-8-6-14(21)12-13(15)5-7-17(16)18(19)4-3-10-20(19,2)22/h3-4,12,15-18,22H,5-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyPWERSNKVGNSMJS-XGXHKTLJSA-N
MW300.44 g/mol
LogP4.05
Rot. Bonds

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

(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one (PubChem CID 11150749) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
PubChem CID11150749
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESC[C@]1(O)CC=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C20H28O2/c1-19-11-9-16-15-8-6-14(21)12-13(15)5-7-17(16)18(19)4-3-10-20(19,2)22/h3-4,12,15-18,22H,5-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyPWERSNKVGNSMJS-XGXHKTLJSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.05
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)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one with MolForge

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Related Compounds

(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a-methyl-3,4,4a,4b,5,6,7,8,10a,10b,11,12-dodecahydrochrysen-2-one
CID 11437646
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653
(8R,9S,10R,13S,14S,16S)-17-ethynyl-16,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139025742
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The IUPAC name of (4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one (CID 11150749) is (4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one.
What is the SMILES notation for (4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The canonical SMILES for (4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one is C[C@]1(O)CC=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The InChIKey is PWERSNKVGNSMJS-XGXHKTLJSA-N. The full InChI is InChI=1S/C20H28O2/c1-19-11-9-16-15-8-6-14(21)12-13(15)5-7-17(16)18(19)4-3-10-20(19,2)22/h3-4,12,15-18,22H,5-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1.
What are the key properties of (4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one?
(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one has a molecular weight of 300.44 g/mol, XLogP of 4.05, 0 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)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 11150749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).