2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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

C52H78N2O8 — CID 155515925

About 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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 155515925) has the molecular formula C52H78N2O8 and a molecular weight of 859.20 g/mol. Its IUPAC name is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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: 155515925
• Molecular Formula: C52H78N2O8
• Molecular Weight: 859.20 g/mol
• Exact Mass: 858.58
• IUPAC Name: 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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)CCCCCCCCCCNC(=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/C52H78N2O8/c1-34(43(56)57)54-42(55)21-15-13-11-9-10-12-14-18-32-53-46(61)52-30-28-47(2,3)33-38(52)37-22-23-40-49(6)26-25-41(62-45(60)36-20-17-16-19-35(36)44(58)59)48(4,5)39(49)24-27-51(40,8)50(37,7)29-31-52/h16-17,19-20,22,34,38-41H,9-15,18,21,23-33H2,1-8H3,(H,53,61)(H,54,55)(H,56,57)(H,58,59)/t34-,38-,39-,40+,41-,49-,50+,51+,52-/m0/s1
• InChIKey: VBFFDKAIRMBTNY-WYRCATOASA-N
• XLogP: 10.93
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.20
LogP ≤ 5	10.93
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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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 155515925) is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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)CCCCCCCCCCNC(=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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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 VBFFDKAIRMBTNY-WYRCATOASA-N. The full InChI is InChI=1S/C52H78N2O8/c1-34(43(56)57)54-42(55)21-15-13-11-9-10-12-14-18-32-53-46(61)52-30-28-47(2,3)33-38(52)37-22-23-40-49(6)26-25-41(62-45(60)36-20-17-16-19-35(36)44(58)59)48(4,5)39(49)24-27-51(40,8)50(37,7)29-31-52/h16-17,19-20,22,34,38-41H,9-15,18,21,23-33H2,1-8H3,(H,53,61)(H,54,55)(H,56,57)(H,58,59)/t34-,38-,39-,40+,41-,49-,50+,51+,52-/m0/s1.

What are the key properties of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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 859.20 g/mol, XLogP of 10.93, 17 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-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]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 155515925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).