[(5R,6R,11R)-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-6-yl] benzoate

C35H40O6 — CID 71102013

About [(5R,6R,11R)-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-6-yl] benzoate

[(5R,6R,11R)-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-6-yl] benzoate (PubChem CID 71102013) has the molecular formula C35H40O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(5R,6R,11R)-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-6-yl] benzoate.

Molecular Properties

• Compound Name: [(5R,6R,11R)-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-6-yl] benzoate
• PubChem CID: 71102013
• Molecular Formula: C35H40O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.28
• IUPAC Name: [(5R,6R,11R)-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-6-yl] benzoate
• SMILES: CC(=O)C1CCC2C3C[C@@H](OC(=O)c4ccccc4)[C@@H]4CC(=O)CCC4(C)C3C(OC(=O)c3ccccc3)CC12C
• InChI: InChI=1S/C35H40O6/c1-21(36)26-14-15-27-25-19-29(40-32(38)22-10-6-4-7-11-22)28-18-24(37)16-17-34(28,2)31(25)30(20-35(26,27)3)41-33(39)23-12-8-5-9-13-23/h4-13,25-31H,14-20H2,1-3H3/t25?,26?,27?,28-,29+,30?,31?,34?,35?/m0/s1
• InChIKey: QOVUXCLZOJOZNJ-PUZJKTBYSA-N
• XLogP: 6.47
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,11R)-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-6-yl] benzoate?

The IUPAC name of [(5R,6R,11R)-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-6-yl] benzoate (CID 71102013) is [(5R,6R,11R)-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-6-yl] benzoate.

What is the SMILES notation for [(5R,6R,11R)-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-6-yl] benzoate?

The canonical SMILES for [(5R,6R,11R)-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-6-yl] benzoate is CC(=O)C1CCC2C3C[C@@H](OC(=O)c4ccccc4)[C@@H]4CC(=O)CCC4(C)C3C(OC(=O)c3ccccc3)CC12C.

What is the InChIKey of [(5R,6R,11R)-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-6-yl] benzoate?

The InChIKey is QOVUXCLZOJOZNJ-PUZJKTBYSA-N. The full InChI is InChI=1S/C35H40O6/c1-21(36)26-14-15-27-25-19-29(40-32(38)22-10-6-4-7-11-22)28-18-24(37)16-17-34(28,2)31(25)30(20-35(26,27)3)41-33(39)23-12-8-5-9-13-23/h4-13,25-31H,14-20H2,1-3H3/t25?,26?,27?,28-,29+,30?,31?,34?,35?/m0/s1.

What are the key properties of [(5R,6R,11R)-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-6-yl] benzoate?

[(5R,6R,11R)-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-6-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,6R,11R)-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-6-yl] benzoate is sourced from PubChem (CID 71102013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).