(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C23H32O4 — CID 91275817

IUPAC(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(OCCO)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H32O4/c1-15(25)23(27-13-12-24)11-8-20-18-5-4-16-14-17(26)6-9-21(16,2)19(18)7-10-22(20,23)3/h4-5,14,18-20,24H,6-13H2,1-3H3/t18-,19-,20+,21-,22+,23+/m1/s1
InChIKeyQFBXDZJKWDZYJD-PZORDLPLSA-N
MW372.51 g/mol
LogP3.63
Rot. Bonds4

About (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91275817) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID91275817
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(OCCO)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H32O4/c1-15(25)23(27-13-12-24)11-8-20-18-5-4-16-14-17(26)6-9-21(16,2)19(18)7-10-22(20,23)3/h4-5,14,18-20,24H,6-13H2,1-3H3/t18-,19-,20+,21-,22+,23+/m1/s1
InChIKeyQFBXDZJKWDZYJD-PZORDLPLSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91530717
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68845161
methyl (8R,9S,10R,13S,14S,17S)-17-(acetyloxymethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70017227
3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 162018564
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 14999828
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 154230465
3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 70466778
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91275817) is (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(OCCO)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is QFBXDZJKWDZYJD-PZORDLPLSA-N. The full InChI is InChI=1S/C23H32O4/c1-15(25)23(27-13-12-24)11-8-20-18-5-4-16-14-17(26)6-9-21(16,2)19(18)7-10-22(20,23)3/h4-5,14,18-20,24H,6-13H2,1-3H3/t18-,19-,20+,21-,22+,23+/m1/s1.
What are the key properties of (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 372.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91275817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).