2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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

C49H72N2O8 — CID 155525306

About 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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 155525306) has the molecular formula C49H72N2O8 and a molecular weight of 817.12 g/mol. Its IUPAC name is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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: 155525306
• Molecular Formula: C49H72N2O8
• Molecular Weight: 817.12 g/mol
• Exact Mass: 816.53
• IUPAC Name: 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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: CC(C)[C@H](NC(=O)CCCCCNC(=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/C49H72N2O8/c1-30(2)39(41(55)56)51-38(52)17-11-10-14-28-50-43(58)49-26-24-44(3,4)29-34(49)33-18-19-36-46(7)22-21-37(59-42(57)32-16-13-12-15-31(32)40(53)54)45(5,6)35(46)20-23-48(36,9)47(33,8)25-27-49/h12-13,15-16,18,30,34-37,39H,10-11,14,17,19-29H2,1-9H3,(H,50,58)(H,51,52)(H,53,54)(H,55,56)/t34-,35-,36+,37-,39-,46-,47+,48+,49-/m0/s1
• InChIKey: SNHTZKXBWYJZQR-QXZKRJDASA-N
• XLogP: 9.61
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.12
LogP ≤ 5	9.61
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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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 155525306) is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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 CC(C)[C@H](NC(=O)CCCCCNC(=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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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 SNHTZKXBWYJZQR-QXZKRJDASA-N. The full InChI is InChI=1S/C49H72N2O8/c1-30(2)39(41(55)56)51-38(52)17-11-10-14-28-50-43(58)49-26-24-44(3,4)29-34(49)33-18-19-36-46(7)22-21-37(59-42(57)32-16-13-12-15-31(32)40(53)54)45(5,6)35(46)20-23-48(36,9)47(33,8)25-27-49/h12-13,15-16,18,30,34-37,39H,10-11,14,17,19-29H2,1-9H3,(H,50,58)(H,51,52)(H,53,54)(H,55,56)/t34-,35-,36+,37-,39-,46-,47+,48+,49-/m0/s1.

What are the key properties of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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 817.12 g/mol, XLogP of 9.61, 13 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-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]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 155525306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).