(8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

C21H32O4 — CID 154083455

IUPAC(8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CC(O)(O)[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H32O4/c1-12(22)15-10-21(24,25)18-14-8-7-13-6-4-5-9-19(13,2)17(14)16(23)11-20(15,18)3/h13-15,17-18,24-25H,4-11H2,1-3H3/t13?,14-,15-,17-,18+,19+,20-/m1/s1
InChIKeyKTJZDITZKUYYLX-CLWZGTPUSA-N
MW348.48 g/mol
LogP3.09
Rot. Bonds1

About (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

(8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 154083455) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID154083455
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CC(O)(O)[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H32O4/c1-12(22)15-10-21(24,25)18-14-8-7-13-6-4-5-9-19(13,2)17(14)16(23)11-20(15,18)3/h13-15,17-18,24-25H,4-11H2,1-3H3/t13?,14-,15-,17-,18+,19+,20-/m1/s1
InChIKeyKTJZDITZKUYYLX-CLWZGTPUSA-N
XLogP3.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 154219756
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284042
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 134451811
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
(3R,5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125034518
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 99571206
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
CID 140986703
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;molecular hydrogen
CID 145168942
(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 165129155
acetic acid;(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 175760468
1-(9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl)ethanone
CID 142622966

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 154083455) is (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is CC(=O)[C@H]1CC(O)(O)[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is KTJZDITZKUYYLX-CLWZGTPUSA-N. The full InChI is InChI=1S/C21H32O4/c1-12(22)15-10-21(24,25)18-14-8-7-13-6-4-5-9-19(13,2)17(14)16(23)11-20(15,18)3/h13-15,17-18,24-25H,4-11H2,1-3H3/t13?,14-,15-,17-,18+,19+,20-/m1/s1.
What are the key properties of (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
(8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 348.48 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 154083455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).