1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C21H32O3 — CID 154216845

IUPAC1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1CC(O)(O)[C@H]2[C@@H]3CCC4=CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-13(22)17-12-21(23,24)18-15-8-7-14-6-4-5-10-19(14,2)16(15)9-11-20(17,18)3/h6,15-18,23-24H,4-5,7-12H2,1-3H3/t15-,16+,17?,18+,19+,20-/m1/s1
InChIKeyVHOGROKAAHAIKZ-HDVXHRAPSA-N
MW332.48 g/mol
LogP3.84
Rot. Bonds1

About 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 154216845) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID154216845
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1CC(O)(O)[C@H]2[C@@H]3CCC4=CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-13(22)17-12-21(23,24)18-15-8-7-14-6-4-5-10-19(14,2)16(15)9-11-20(17,18)3/h6,15-18,23-24H,4-5,7-12H2,1-3H3/t15-,16+,17?,18+,19+,20-/m1/s1
InChIKeyVHOGROKAAHAIKZ-HDVXHRAPSA-N
XLogP3.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
CID 154288346
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 152652399
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
[(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 154232005
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
CID 154085877
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 163840860
(8S,9S,10R,13S,14R)-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 141221987
1-[(8S,9S,10R,13S,14S,17S)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90302171
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
1-(3-amino-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 129162391

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 154216845) is 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1CC(O)(O)[C@H]2[C@@H]3CCC4=CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is VHOGROKAAHAIKZ-HDVXHRAPSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(22)17-12-21(23,24)18-15-8-7-14-6-4-5-10-19(14,2)16(15)9-11-20(17,18)3/h6,15-18,23-24H,4-5,7-12H2,1-3H3/t15-,16+,17?,18+,19+,20-/m1/s1.
What are the key properties of 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 332.48 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 154216845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).