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

C29H48O3 — CID 70248617

IUPAC[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILESCC(=O)OCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H48O3/c1-19(18-32-21(3)30)9-8-10-20(2)23-12-13-24-22-17-27(31)26-11-6-7-15-28(26,4)25(22)14-16-29(23,24)5/h19-20,22-26H,6-18H2,1-5H3/t19?,20-,22+,23-,24+,25+,26?,28-,29-/m1/s1
InChIKeyHOMFBZSCRDZWEL-UJFFYCLDSA-N
MW444.70 g/mol
LogP7.22
Rot. Bonds7

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

[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (PubChem CID 70248617) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.

Molecular Properties

Compound Name[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
PubChem CID70248617
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILESCC(=O)OCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H48O3/c1-19(18-32-21(3)30)9-8-10-20(2)23-12-13-24-22-17-27(31)26-11-6-7-15-28(26,4)25(22)14-16-29(23,24)5/h19-20,22-26H,6-18H2,1-5H3/t19?,20-,22+,23-,24+,25+,26?,28-,29-/m1/s1
InChIKeyHOMFBZSCRDZWEL-UJFFYCLDSA-N
XLogP7.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?
The IUPAC name of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (CID 70248617) is [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.
What is the SMILES notation for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?
The canonical SMILES for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is CC(=O)OCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?
The InChIKey is HOMFBZSCRDZWEL-UJFFYCLDSA-N. The full InChI is InChI=1S/C29H48O3/c1-19(18-32-21(3)30)9-8-10-20(2)23-12-13-24-22-17-27(31)26-11-6-7-15-28(26,4)25(22)14-16-29(23,24)5/h19-20,22-26H,6-18H2,1-5H3/t19?,20-,22+,23-,24+,25+,26?,28-,29-/m1/s1.
What are the key properties of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate has a molecular weight of 444.70 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is sourced from PubChem (CID 70248617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).