(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

C19H26O2 — CID 11437646

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C=CC[C@@H]2O
InChIInChI=1S/C19H26O2/c1-19-10-9-15-14-8-6-13(20)11-12(14)5-7-16(15)17(19)3-2-4-18(19)21/h2-3,11,14-18,21H,4-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1
InChIKeyYCNIDFWRENNPSM-ZOFHRBRSSA-N
MW286.42 g/mol
LogP3.66
Rot. Bonds

About (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

(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 (PubChem CID 11437646) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11437646
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C=CC[C@@H]2O
InChIInChI=1S/C19H26O2/c1-19-10-9-15-14-8-6-13(20)11-12(14)5-7-16(15)17(19)3-2-4-18(19)21/h2-3,11,14-18,21H,4-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1
InChIKeyYCNIDFWRENNPSM-ZOFHRBRSSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.66
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-methyl-3,4,4a,4b,5,6,7,8,10a,10b,11,12-dodecahydrochrysen-2-one with MolForge

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Related Compounds

(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
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
(8R,9S,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 102602365
13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459207
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
(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
(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
(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,9S,10R,13S,14S,17S)-17-(1-chloroethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20759260

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C=CC[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is YCNIDFWRENNPSM-ZOFHRBRSSA-N. The full InChI is InChI=1S/C19H26O2/c1-19-10-9-15-14-8-6-13(20)11-12(14)5-7-16(15)17(19)3-2-4-18(19)21/h2-3,11,14-18,21H,4-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 286.42 g/mol, XLogP of 3.66, 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-methyl-3,4,4a,4b,5,6,7,8,10a,10b,11,12-dodecahydrochrysen-2-one is sourced from PubChem (CID 11437646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).