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

C22H30O4 — CID 57027223

IUPAC(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C22H30O4/c1-12-10-20(3)14(9-17(12)24)5-6-15-16-7-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20/h9-10,15-16,18-19,25-26H,5-8,11H2,1-4H3/t15-,16-,18-,19+,20-,21-,22-/m0/s1
InChIKeyNEMLDEQEGPTMSF-SOWWUCBVSA-N
MW358.48 g/mol
LogP2.98
Rot. Bonds1

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

(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57027223) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57027223
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C22H30O4/c1-12-10-20(3)14(9-17(12)24)5-6-15-16-7-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20/h9-10,15-16,18-19,25-26H,5-8,11H2,1-4H3/t15-,16-,18-,19+,20-,21-,22-/m0/s1
InChIKeyNEMLDEQEGPTMSF-SOWWUCBVSA-N
XLogP2.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22874602
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
methyl (17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59787937
acetic acid;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66579016
(8S,9S,10R,13S,14S,17R)-17-(2-amino-2-hydroxyacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 68553226
17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 53395215

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57027223) is (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NEMLDEQEGPTMSF-SOWWUCBVSA-N. The full InChI is InChI=1S/C22H30O4/c1-12-10-20(3)14(9-17(12)24)5-6-15-16-7-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20/h9-10,15-16,18-19,25-26H,5-8,11H2,1-4H3/t15-,16-,18-,19+,20-,21-,22-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 358.48 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57027223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).