2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid

C44H63NO7 — CID 155556497

About 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid

2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid (PubChem CID 155556497) has the molecular formula C44H63NO7 and a molecular weight of 717.99 g/mol. Its IUPAC name is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
• PubChem CID: 155556497
• Molecular Formula: C44H63NO7
• Molecular Weight: 717.99 g/mol
• Exact Mass: 717.46
• IUPAC Name: 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
• SMILES: CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C44H63NO7/c1-39(2)22-24-44(38(51)45-26-12-8-9-15-35(46)47)25-23-42(6)30(31(44)27-39)16-17-33-41(5)20-19-34(40(3,4)32(41)18-21-43(33,42)7)52-37(50)29-14-11-10-13-28(29)36(48)49/h10-11,13-14,16,31-34H,8-9,12,15,17-27H2,1-7H3,(H,45,51)(H,46,47)(H,48,49)/t31-,32-,33+,34-,41-,42+,43+,44-/m0/s1
• InChIKey: NHCMWQJJNXAXQD-XOXSPBJDSA-N
• XLogP: 9.47
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.99
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The IUPAC name of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid (CID 155556497) is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The canonical SMILES for 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid is CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The InChIKey is NHCMWQJJNXAXQD-XOXSPBJDSA-N. The full InChI is InChI=1S/C44H63NO7/c1-39(2)22-24-44(38(51)45-26-12-8-9-15-35(46)47)25-23-42(6)30(31(44)27-39)16-17-33-41(5)20-19-34(40(3,4)32(41)18-21-43(33,42)7)52-37(50)29-14-11-10-13-28(29)36(48)49/h10-11,13-14,16,31-34H,8-9,12,15,17-27H2,1-7H3,(H,45,51)(H,46,47)(H,48,49)/t31-,32-,33+,34-,41-,42+,43+,44-/m0/s1.

What are the key properties of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?

2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid has a molecular weight of 717.99 g/mol, XLogP of 9.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 155556497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).