11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid

C48H73NO5 — CID 155568048

About 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid

11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid (PubChem CID 155568048) has the molecular formula C48H73NO5 and a molecular weight of 744.11 g/mol. Its IUPAC name is 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid
• PubChem CID: 155568048
• Molecular Formula: C48H73NO5
• Molecular Weight: 744.11 g/mol
• Exact Mass: 743.55
• IUPAC Name: 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid
• SMILES: CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C48H73NO5/c1-43(2)28-30-48(42(53)49-32-18-13-11-9-8-10-12-17-21-40(50)51)31-29-46(6)35(36(48)33-43)22-23-38-45(5)26-25-39(54-41(52)34-19-15-14-16-20-34)44(3,4)37(45)24-27-47(38,46)7/h14-16,19-20,22,36-39H,8-13,17-18,21,23-33H2,1-7H3,(H,49,53)(H,50,51)/t36-,37-,38+,39-,45-,46+,47+,48-/m0/s1
• InChIKey: CQZCPAYFTWACCP-FJZZLOJVSA-N
• XLogP: 11.73
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.11
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
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 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid?

The IUPAC name of 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid (CID 155568048) is 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid?

The canonical SMILES for 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid is CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid?

The InChIKey is CQZCPAYFTWACCP-FJZZLOJVSA-N. The full InChI is InChI=1S/C48H73NO5/c1-43(2)28-30-48(42(53)49-32-18-13-11-9-8-10-12-17-21-40(50)51)31-29-46(6)35(36(48)33-43)22-23-38-45(5)26-25-39(54-41(52)34-19-15-14-16-20-34)44(3,4)37(45)24-27-47(38,46)7/h14-16,19-20,22,36-39H,8-13,17-18,21,23-33H2,1-7H3,(H,49,53)(H,50,51)/t36-,37-,38+,39-,45-,46+,47+,48-/m0/s1.

What are the key properties of 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid?

11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid has a molecular weight of 744.11 g/mol, XLogP of 11.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid is sourced from PubChem (CID 155568048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).