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

C35H40O6 — CID 53252337

IUPAC[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](OC(=O)c4ccccc4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C35H40O6/c1-21(36)26-14-15-27-30-28(40-32(38)22-10-6-4-7-11-22)19-24-18-25(37)16-17-34(24,2)31(30)29(20-35(26,27)3)41-33(39)23-12-8-5-9-13-23/h4-13,24,26-31H,14-20H2,1-3H3/t24-,26+,27-,28+,29+,30+,31-,34-,35+/m0/s1
InChIKeyGVOJZCSSCQPJFH-FLMDLIRZSA-N
MW556.70 g/mol
LogP6.47
Rot. Bonds5

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

[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 53252337) has the molecular formula C35H40O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

Compound Name[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID53252337
Molecular FormulaC35H40O6
Molecular Weight556.70 g/mol
Exact Mass556.28
IUPAC Name[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](OC(=O)c4ccccc4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C35H40O6/c1-21(36)26-14-15-27-30-28(40-32(38)22-10-6-4-7-11-22)19-24-18-25(37)16-17-34(24,2)31(30)29(20-35(26,27)3)41-33(39)23-12-8-5-9-13-23/h4-13,24,26-31H,14-20H2,1-3H3/t24-,26+,27-,28+,29+,30+,31-,34-,35+/m0/s1
InChIKeyGVOJZCSSCQPJFH-FLMDLIRZSA-N
XLogP6.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The IUPAC name of [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (CID 53252337) is [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.
What is the SMILES notation for [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The canonical SMILES for [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](OC(=O)c4ccccc4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(=O)c1ccccc1.
What is the InChIKey of [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The InChIKey is GVOJZCSSCQPJFH-FLMDLIRZSA-N. The full InChI is InChI=1S/C35H40O6/c1-21(36)26-14-15-27-30-28(40-32(38)22-10-6-4-7-11-22)19-24-18-25(37)16-17-34(24,2)31(30)29(20-35(26,27)3)41-33(39)23-12-8-5-9-13-23/h4-13,24,26-31H,14-20H2,1-3H3/t24-,26+,27-,28+,29+,30+,31-,34-,35+/m0/s1.
What are the key properties of [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 556.70 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 53252337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).