1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

C22H32O2 — CID 71129531

IUPAC1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1=CCC2C3CC=C4CC(O)CC[C@]4(C)C3(C)CC[C@]12C
InChIInChI=1S/C22H32O2/c1-14(23)17-7-8-18-19-6-5-15-13-16(24)9-10-21(15,3)22(19,4)12-11-20(17,18)2/h5,7,16,18-19,24H,6,8-13H2,1-4H3/t16?,18?,19?,20-,21+,22?/m1/s1
InChIKeyIERSRJKIRNEIIW-BESAXNKISA-N
MW328.50 g/mol
LogP4.83
Rot. Bonds1

About 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 71129531) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID71129531
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1=CCC2C3CC=C4CC(O)CC[C@]4(C)C3(C)CC[C@]12C
InChIInChI=1S/C22H32O2/c1-14(23)17-7-8-18-19-6-5-15-13-16(24)9-10-21(15,3)22(19,4)12-11-20(17,18)2/h5,7,16,18-19,24H,6,8-13H2,1-4H3/t16?,18?,19?,20-,21+,22?/m1/s1
InChIKeyIERSRJKIRNEIIW-BESAXNKISA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
(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
1-[(1S,2R,5S,11S,12S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-15-yl]ethanone
CID 6455395
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(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
(3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 118861255
1-[(3R,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162896014
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-[(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
[(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
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874

Frequently Asked Questions

What is the IUPAC name of 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 71129531) is 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1=CCC2C3CC=C4CC(O)CC[C@]4(C)C3(C)CC[C@]12C.
What is the InChIKey of 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is IERSRJKIRNEIIW-BESAXNKISA-N. The full InChI is InChI=1S/C22H32O2/c1-14(23)17-7-8-18-19-6-5-15-13-16(24)9-10-21(15,3)22(19,4)12-11-20(17,18)2/h5,7,16,18-19,24H,6,8-13H2,1-4H3/t16?,18?,19?,20-,21+,22?/m1/s1.
What are the key properties of 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 328.50 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 71129531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).