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

C21H28O3 — CID 163013052

IUPAC(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,15-19,24H,6-9,11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyZGODLWLWPALTFR-SPKZCENISA-N
MW328.45 g/mol
LogP3.47
Rot. Bonds1

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

(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163013052) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID163013052
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,15-19,24H,6-9,11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyZGODLWLWPALTFR-SPKZCENISA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 2-[(8R,9S,10R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 57073060
(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
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(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
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 46236154
(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951
(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
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 163013052) is (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.
What is the InChIKey of (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZGODLWLWPALTFR-SPKZCENISA-N. The full InChI is InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,15-19,24H,6-9,11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 328.45 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163013052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).