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

C34H48N2O4 — CID 11944961

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

[(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11944961) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is [(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 11944961
• Molecular Formula: C34H48N2O4
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.36
• IUPAC Name: [(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCc4nc5ccccc5[nH]4)CC[C@@H]32)C1
• InChI: InChI=1S/C34H48N2O4/c1-20(10-15-32-35-29-8-6-7-9-30(29)36-32)26-13-14-27-25-12-11-23-18-24(39-21(2)37)16-17-33(23,4)28(25)19-31(34(26,27)5)40-22(3)38/h6-9,20,23-28,31H,10-19H2,1-5H3,(H,35,36)/t20-,23-,24+,25-,26-,27+,28-,31+,33+,34-/m1/s1
• InChIKey: KAGXMVQQPAECLR-CYHAHPPXSA-N
• XLogP: 7.26
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11944961) is [(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCc4nc5ccccc5[nH]4)CC[C@@H]32)C1.

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

The InChIKey is KAGXMVQQPAECLR-CYHAHPPXSA-N. The full InChI is InChI=1S/C34H48N2O4/c1-20(10-15-32-35-29-8-6-7-9-30(29)36-32)26-13-14-27-25-12-11-23-18-24(39-21(2)37)16-17-33(23,4)28(25)19-31(34(26,27)5)40-22(3)38/h6-9,20,23-28,31H,10-19H2,1-5H3,(H,35,36)/t20-,23-,24+,25-,26-,27+,28-,31+,33+,34-/m1/s1.

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

[(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 548.77 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11944961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).