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

C35H42O5 — CID 53252335

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

[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 53252335) has the molecular formula C35H42O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 53252335
• Molecular Formula: C35H42O5
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.30
• IUPAC Name: [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3[C@H](OC(=O)c3ccccc3)C[C@]12C
• InChI: InChI=1S/C35H42O5/c1-22(36)28-16-17-29-27-15-14-25-20-26(39-32(37)23-10-6-4-7-11-23)18-19-34(25,2)31(27)30(21-35(28,29)3)40-33(38)24-12-8-5-9-13-24/h4-13,25-31H,14-21H2,1-3H3/t25-,26+,27+,28-,29+,30-,31-,34+,35-/m1/s1
• InChIKey: YTDLAIOQXZNXPM-BPDZJXKMSA-N
• XLogP: 7.30
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 53252335) is [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3[C@H](OC(=O)c3ccccc3)C[C@]12C.

What is the InChIKey of [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is YTDLAIOQXZNXPM-BPDZJXKMSA-N. The full InChI is InChI=1S/C35H42O5/c1-22(36)28-16-17-29-27-15-14-25-20-26(39-32(37)23-10-6-4-7-11-23)18-19-34(25,2)31(27)30(21-35(28,29)3)40-33(38)24-12-8-5-9-13-24/h4-13,25-31H,14-21H2,1-3H3/t25-,26+,27+,28-,29+,30-,31-,34+,35-/m1/s1.

What are the key properties of [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 542.72 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 53252335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).