(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one

C20H26O3 — CID 5317417

IUPAC(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
SMILESCC(=O)C1CCC2=C1C(=O)CC1C2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C20H26O3/c1-11(21)14-5-6-16-15-4-3-12-9-13(22)7-8-20(12,2)17(15)10-18(23)19(14)16/h3,13-15,17,22H,4-10H2,1-2H3/t13-,14?,15?,17?,20-/m0/s1
InChIKeyAAKYADOUWNFWOI-LTZNTMNWSA-N
MW314.43 g/mol
LogP3.37
Rot. Bonds1

About (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one

(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one (PubChem CID 5317417) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one.

Molecular Properties

Compound Name(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
PubChem CID5317417
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
SMILESCC(=O)C1CCC2=C1C(=O)CC1C2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C20H26O3/c1-11(21)14-5-6-16-15-4-3-12-9-13(22)7-8-20(12,2)17(15)10-18(23)19(14)16/h3,13-15,17,22H,4-10H2,1-2H3/t13-,14?,15?,17?,20-/m0/s1
InChIKeyAAKYADOUWNFWOI-LTZNTMNWSA-N
XLogP3.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,17S)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 101306708
1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 15666881
(3S,9S,13S,14S,17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 145498725
1-[(3S,10R,13S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154792924
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 57368374
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
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

Frequently Asked Questions

What is the IUPAC name of (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The IUPAC name of (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one (CID 5317417) is (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one.
What is the SMILES notation for (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The canonical SMILES for (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one is CC(=O)C1CCC2=C1C(=O)CC1C2CC=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The InChIKey is AAKYADOUWNFWOI-LTZNTMNWSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(21)14-5-6-16-15-4-3-12-9-13(22)7-8-20(12,2)17(15)10-18(23)19(14)16/h3,13-15,17,22H,4-10H2,1-2H3/t13-,14?,15?,17?,20-/m0/s1.
What are the key properties of (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one?
(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one has a molecular weight of 314.43 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 5317417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).