1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone

C20H26O4 — CID 125481273

IUPAC1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C20H26O4/c1-11(21)20(24)8-7-16-15-5-3-12-9-13(22)4-6-14(12)18(15)17(23)10-19(16,20)2/h4,6,9,15-18,22-24H,3,5,7-8,10H2,1-2H3/t15-,16-,17-,18+,19-,20-/m0/s1
InChIKeyVIQSMKSHQQUMSD-OROIIQQLSA-N
MW330.42 g/mol
LogP2.54
Rot. Bonds1

About 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 125481273) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID125481273
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C20H26O4/c1-11(21)20(24)8-7-16-15-5-3-12-9-13(22)4-6-14(12)18(15)17(23)10-19(16,20)2/h4,6,9,15-18,22-24H,3,5,7-8,10H2,1-2H3/t15-,16-,17-,18+,19-,20-/m0/s1
InChIKeyVIQSMKSHQQUMSD-OROIIQQLSA-N
XLogP2.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

(8S,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
(8S,9R,13S,14S,17R)-11-(chloromethyl)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 18644759
(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol
CID 175549593
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
[(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 131667711
(8S,9S,11S,13S,14S,17Z)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11-diol
CID 101281744
2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212
[(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
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53463530
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 125481273) is 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is VIQSMKSHQQUMSD-OROIIQQLSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(21)20(24)8-7-16-15-5-3-12-9-13(22)4-6-14(12)18(15)17(23)10-19(16,20)2/h4,6,9,15-18,22-24H,3,5,7-8,10H2,1-2H3/t15-,16-,17-,18+,19-,20-/m0/s1.
What are the key properties of 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 330.42 g/mol, XLogP of 2.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 125481273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).