2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid

C43H63NO6 — CID 155446162

About 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid

2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid (PubChem CID 155446162) has the molecular formula C43H63NO6 and a molecular weight of 689.98 g/mol. Its IUPAC name is 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
• PubChem CID: 155446162
• Molecular Formula: C43H63NO6
• Molecular Weight: 689.98 g/mol
• Exact Mass: 689.47
• IUPAC Name: 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
• SMILES: CN(C)CCCOC(=O)[C@]12CCC(C)(C)CC1=C1CC[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
• InChI: InChI=1S/C43H63NO6/c1-38(2)21-23-43(37(48)49-26-12-25-44(8)9)24-22-41(6)30(31(43)27-38)15-16-33-40(5)19-18-34(39(3,4)32(40)17-20-42(33,41)7)50-36(47)29-14-11-10-13-28(29)35(45)46/h10-11,13-14,32-34H,12,15-27H2,1-9H3,(H,45,46)/t32-,33+,34-,40-,41+,42+,43-/m0/s1
• InChIKey: GAIQKRVOYFKSPY-QSWPOARGSA-N
• XLogP: 9.35
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.98
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	1
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,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The IUPAC name of 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid (CID 155446162) is 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The canonical SMILES for 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid is CN(C)CCCOC(=O)[C@]12CCC(C)(C)CC1=C1CC[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.

What is the InChIKey of 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The InChIKey is GAIQKRVOYFKSPY-QSWPOARGSA-N. The full InChI is InChI=1S/C43H63NO6/c1-38(2)21-23-43(37(48)49-26-12-25-44(8)9)24-22-41(6)30(31(43)27-38)15-16-33-40(5)19-18-34(39(3,4)32(40)17-20-42(33,41)7)50-36(47)29-14-11-10-13-28(29)35(45)46/h10-11,13-14,32-34H,12,15-27H2,1-9H3,(H,45,46)/t32-,33+,34-,40-,41+,42+,43-/m0/s1.

What are the key properties of 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?

2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid has a molecular weight of 689.98 g/mol, XLogP of 9.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 155446162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).