2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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

C45H64N2O8 — CID 155511439

About 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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 155511439) has the molecular formula C45H64N2O8 and a molecular weight of 761.01 g/mol. Its IUPAC name is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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: 155511439
• Molecular Formula: C45H64N2O8
• Molecular Weight: 761.01 g/mol
• Exact Mass: 760.47
• IUPAC Name: 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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: C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
• InChI: InChI=1S/C45H64N2O8/c1-27(36(49)50)47-35(48)14-11-25-46-39(54)45-23-21-40(2,3)26-31(45)30-15-16-33-42(6)19-18-34(55-38(53)29-13-10-9-12-28(29)37(51)52)41(4,5)32(42)17-20-44(33,8)43(30,7)22-24-45/h9-10,12-13,15,27,31-34H,11,14,16-26H2,1-8H3,(H,46,54)(H,47,48)(H,49,50)(H,51,52)/t27-,31-,32-,33+,34-,42-,43+,44+,45-/m0/s1
• InChIKey: FIYRMJQOCZPRRB-XGTHPNSRSA-N
• XLogP: 8.20
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.01
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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 155511439) is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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 C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O.

What is the InChIKey of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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 FIYRMJQOCZPRRB-XGTHPNSRSA-N. The full InChI is InChI=1S/C45H64N2O8/c1-27(36(49)50)47-35(48)14-11-25-46-39(54)45-23-21-40(2,3)26-31(45)30-15-16-33-42(6)19-18-34(55-38(53)29-13-10-9-12-28(29)37(51)52)41(4,5)32(42)17-20-44(33,8)43(30,7)22-24-45/h9-10,12-13,15,27,31-34H,11,14,16-26H2,1-8H3,(H,46,54)(H,47,48)(H,49,50)(H,51,52)/t27-,31-,32-,33+,34-,42-,43+,44+,45-/m0/s1.

What are the key properties of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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 761.01 g/mol, XLogP of 8.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-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 155511439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).