1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C21H30O3 — CID 102444971

IUPAC1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h4,6,14-15,17-19,23-24H,5,7-11H2,1-3H3/t14-,15+,17+,18+,19-,20-,21+/m1/s1
InChIKeyPOQLDVULDKRFNY-ZRNCZNRLSA-N
MW330.47 g/mol
LogP3.41
Rot. Bonds1

About 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 102444971) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID102444971
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h4,6,14-15,17-19,23-24H,5,7-11H2,1-3H3/t14-,15+,17+,18+,19-,20-,21+/m1/s1
InChIKeyPOQLDVULDKRFNY-ZRNCZNRLSA-N
XLogP3.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 11886933
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
1-[(1S,3R,8R,9R,10R,11R,13R,14R)-1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124905331
1-[(8S,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 69040252
(8S,9S,10R,13S,14S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70476265
2-hydroxy-1-[(17R)-1,3,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134610980
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23297673
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
(8R,9S,10R,13S,14S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91693295
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 102444971) is 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is POQLDVULDKRFNY-ZRNCZNRLSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h4,6,14-15,17-19,23-24H,5,7-11H2,1-3H3/t14-,15+,17+,18+,19-,20-,21+/m1/s1.
What are the key properties of 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 102444971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).