[(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate

C21H32O3 — CID 52947554

IUPAC[(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1=O
InChIInChI=1S/C21H32O3/c1-13(22)24-19-12-21(3)14(11-18(19)23)6-7-15-16-5-4-9-20(16,2)10-8-17(15)21/h14-17,19H,4-12H2,1-3H3/t14-,15-,16-,17-,19+,20-,21-/m0/s1
InChIKeyIBJSQLOPRJPKPB-GKLTVPDCSA-N
MW332.48 g/mol
LogP4.53
Rot. Bonds1

About [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate

[(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 52947554) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID52947554
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1=O
InChIInChI=1S/C21H32O3/c1-13(22)24-19-12-21(3)14(11-18(19)23)6-7-15-16-5-4-9-20(16,2)10-8-17(15)21/h14-17,19H,4-12H2,1-3H3/t14-,15-,16-,17-,19+,20-,21-/m0/s1
InChIKeyIBJSQLOPRJPKPB-GKLTVPDCSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate (CID 52947554) is [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1=O.
What is the InChIKey of [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is IBJSQLOPRJPKPB-GKLTVPDCSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(22)24-19-12-21(3)14(11-18(19)23)6-7-15-16-5-4-9-20(16,2)10-8-17(15)21/h14-17,19H,4-12H2,1-3H3/t14-,15-,16-,17-,19+,20-,21-/m0/s1.
What are the key properties of [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
[(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 332.48 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 52947554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).