4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid

C51H71NO6 — CID 44563448

About 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid

4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid (PubChem CID 44563448) has the molecular formula C51H71NO6 and a molecular weight of 794.13 g/mol. Its IUPAC name is 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid
• PubChem CID: 44563448
• Molecular Formula: C51H71NO6
• Molecular Weight: 794.13 g/mol
• Exact Mass: 793.53
• IUPAC Name: 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid
• SMILES: CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C51H71NO6/c1-46(2)27-29-51(24-12-11-15-43(53)52-39(45(56)57)31-34-13-9-8-10-14-34)30-28-49(6)37(38(51)32-46)20-21-41-48(5)25-23-42(47(3,4)40(48)22-26-50(41,49)7)58-33-35-16-18-36(19-17-35)44(54)55/h8-10,13-14,16-20,38-42H,11-12,15,21-33H2,1-7H3,(H,52,53)(H,54,55)(H,56,57)/t38-,39-,40-,41+,42-,48-,49+,50+,51+/m0/s1
• InChIKey: OBQZFTRIINNEEB-XMJWPLTFSA-N
• XLogP: 11.44
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.13
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid?

The IUPAC name of 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid (CID 44563448) is 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid.

What is the SMILES notation for 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid?

The canonical SMILES for 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid is CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid?

The InChIKey is OBQZFTRIINNEEB-XMJWPLTFSA-N. The full InChI is InChI=1S/C51H71NO6/c1-46(2)27-29-51(24-12-11-15-43(53)52-39(45(56)57)31-34-13-9-8-10-14-34)30-28-49(6)37(38(51)32-46)20-21-41-48(5)25-23-42(47(3,4)40(48)22-26-50(41,49)7)58-33-35-16-18-36(19-17-35)44(54)55/h8-10,13-14,16-20,38-42H,11-12,15,21-33H2,1-7H3,(H,52,53)(H,54,55)(H,56,57)/t38-,39-,40-,41+,42-,48-,49+,50+,51+/m0/s1.

What are the key properties of 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid?

4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid has a molecular weight of 794.13 g/mol, XLogP of 11.44, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-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]oxymethyl]benzoic acid is sourced from PubChem (CID 44563448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).