2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid

C31H46NO9P — CID 100953347

About 2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid

2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid (PubChem CID 100953347) has the molecular formula C31H46NO9P and a molecular weight of 607.68 g/mol. Its IUPAC name is 2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid
• PubChem CID: 100953347
• Molecular Formula: C31H46NO9P
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.29
• IUPAC Name: 2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid
• SMILES: C[C@H](CCC(=O)Nc1ccc(C(=O)O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H46NO9P/c1-17(4-9-27(35)32-19-5-6-21(29(36)37)25(33)16-19)22-7-8-23-28-24(11-13-31(22,23)3)30(2)12-10-20(41-42(38,39)40)14-18(30)15-26(28)34/h5-6,16-18,20,22-24,26,28,33-34H,4,7-15H2,1-3H3,(H,32,35)(H,36,37)(H2,38,39,40)/t17-,18+,20-,22-,23+,24+,26+,28+,30+,31-/m1/s1
• InChIKey: IPMBQWAQLDAYNH-HHKGHDCPSA-N
• XLogP: 5.55
• TPSA: 173.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid (CID 100953347) is 2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid.

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

The canonical SMILES for 2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid is C[C@H](CCC(=O)Nc1ccc(C(=O)O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is IPMBQWAQLDAYNH-HHKGHDCPSA-N. The full InChI is InChI=1S/C31H46NO9P/c1-17(4-9-27(35)32-19-5-6-21(29(36)37)25(33)16-19)22-7-8-23-28-24(11-13-31(22,23)3)30(2)12-10-20(41-42(38,39)40)14-18(30)15-26(28)34/h5-6,16-18,20,22-24,26,28,33-34H,4,7-15H2,1-3H3,(H,32,35)(H,36,37)(H2,38,39,40)/t17-,18+,20-,22-,23+,24+,26+,28+,30+,31-/m1/s1.

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

2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid has a molecular weight of 607.68 g/mol, XLogP of 5.55, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid is sourced from PubChem (CID 100953347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).