(8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one

C22H30O3 — CID 90935134

IUPAC(8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C)=C4CC(O)C(=O)C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C22H30O3/c1-12-9-14-16-6-5-15(13(2)23)21(16,3)8-7-17(14)22(4)11-20(25)19(24)10-18(12)22/h7,14-16,19,24H,5-6,8-11H2,1-4H3/t14-,15+,16-,19?,21+,22+/m0/s1
InChIKeyJNKRJSBFBZDKIP-UOIXBRFFSA-N
MW342.48 g/mol
LogP4.00
Rot. Bonds1

About (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one

(8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one (PubChem CID 90935134) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one.

Molecular Properties

Compound Name(8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one
PubChem CID90935134
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C)=C4CC(O)C(=O)C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C22H30O3/c1-12-9-14-16-6-5-15(13(2)23)21(16,3)8-7-17(14)22(4)11-20(25)19(24)10-18(12)22/h7,14-16,19,24H,5-6,8-11H2,1-4H3/t14-,15+,16-,19?,21+,22+/m0/s1
InChIKeyJNKRJSBFBZDKIP-UOIXBRFFSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one?
The IUPAC name of (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one (CID 90935134) is (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one.
What is the SMILES notation for (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one?
The canonical SMILES for (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C)=C4CC(O)C(=O)C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one?
The InChIKey is JNKRJSBFBZDKIP-UOIXBRFFSA-N. The full InChI is InChI=1S/C22H30O3/c1-12-9-14-16-6-5-15(13(2)23)21(16,3)8-7-17(14)22(4)11-20(25)19(24)10-18(12)22/h7,14-16,19,24H,5-6,8-11H2,1-4H3/t14-,15+,16-,19?,21+,22+/m0/s1.
What are the key properties of (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one?
(8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one has a molecular weight of 342.48 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,3,4,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 90935134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).