(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C20H30O2 — CID 67788194

IUPAC(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h12,16-19,21H,3-11H2,1-2H3/t12?,16-,17-,18-,19+,20-/m1/s1
InChIKeyWMSMITVUAMSCRV-PAYGYUFPSA-N
MW302.46 g/mol
LogP4.27
Rot. Bonds1

About (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67788194) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID67788194
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h12,16-19,21H,3-11H2,1-2H3/t12?,16-,17-,18-,19+,20-/m1/s1
InChIKeyWMSMITVUAMSCRV-PAYGYUFPSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
(1S)-1-[(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 67787575
(8R,9S,13S,14S,17R)-17-(1-methoxycyclohexyl)oxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572604
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(17Z)-17-ethylidene-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20660655
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 21470059
(1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione
CID 10597143
(1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one
CID 88800806

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67788194) is (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is WMSMITVUAMSCRV-PAYGYUFPSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h12,16-19,21H,3-11H2,1-2H3/t12?,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67788194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).