(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one

C20H24O3 — CID 129187271

IUPAC(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CCC2C3CCc4cc(O)ccc4C3C(=O)C[C@@]21C
InChIInChI=1S/C20H24O3/c1-11(21)16-7-8-17-15-5-3-12-9-13(22)4-6-14(12)19(15)18(23)10-20(16,17)2/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3/t15?,16-,17?,19?,20-/m1/s1
InChIKeyXIXMDLKHUWIMRR-DOHVVDHFSA-N
MW312.41 g/mol
LogP3.63
Rot. Bonds1

About (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one

(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one (PubChem CID 129187271) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
PubChem CID129187271
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CCC2C3CCc4cc(O)ccc4C3C(=O)C[C@@]21C
InChIInChI=1S/C20H24O3/c1-11(21)16-7-8-17-15-5-3-12-9-13(22)4-6-14(12)19(15)18(23)10-20(16,17)2/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3/t15?,16-,17?,19?,20-/m1/s1
InChIKeyXIXMDLKHUWIMRR-DOHVVDHFSA-N
XLogP3.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 11890284
(13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 159086397
(11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158583315
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 161134095
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
acetic acid;benzoic acid;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 170337830
3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
CID 75015518
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one (CID 129187271) is (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one is CC(=O)[C@H]1CCC2C3CCc4cc(O)ccc4C3C(=O)C[C@@]21C.
What is the InChIKey of (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The InChIKey is XIXMDLKHUWIMRR-DOHVVDHFSA-N. The full InChI is InChI=1S/C20H24O3/c1-11(21)16-7-8-17-15-5-3-12-9-13(22)4-6-14(12)19(15)18(23)10-20(16,17)2/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3/t15?,16-,17?,19?,20-/m1/s1.
What are the key properties of (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one has a molecular weight of 312.41 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 129187271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).