(2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H30O3 — CID 14311676

IUPAC(2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21-/m0/s1
InChIKeyBOZZHCVRWNSXMR-QOJGXCKPSA-N
MW330.47 g/mol
LogP3.69
Rot. Bonds1

About (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 14311676) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID14311676
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21-/m0/s1
InChIKeyBOZZHCVRWNSXMR-QOJGXCKPSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 14311676) is (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BOZZHCVRWNSXMR-QOJGXCKPSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21-/m0/s1.
What are the key properties of (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 330.47 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 14311676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).