11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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

C47H77NO7 — CID 58618984

About 11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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 58618984) has the molecular formula C47H77NO7 and a molecular weight of 768.13 g/mol. Its IUPAC name is 11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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: 58618984
• Molecular Formula: C47H77NO7
• Molecular Weight: 768.13 g/mol
• Exact Mass: 767.57
• IUPAC Name: 11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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(=CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C47H77NO7/c1-41(2)25-27-47(39(52)48-29-17-15-13-11-10-12-14-16-18-37(49)50)28-26-45(8)32(33(47)30-41)19-20-35-44(7)23-22-36(55-38(51)31-42(3,4)40(53)54)43(5,6)34(44)21-24-46(35,45)9/h19,33-36H,10-18,20-31H2,1-9H3,(H,48,52)(H,49,50)(H,53,54)/t33?,34?,35?,36?,44-,45+,46+,47-/m0/s1
• InChIKey: KJRSMTDSJTZGQG-HDSDVKPKSA-N
• XLogP: 10.91
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.13
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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 58618984) is 11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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(=CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1.

What is the InChIKey of 11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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 KJRSMTDSJTZGQG-HDSDVKPKSA-N. The full InChI is InChI=1S/C47H77NO7/c1-41(2)25-27-47(39(52)48-29-17-15-13-11-10-12-14-16-18-37(49)50)28-26-45(8)32(33(47)30-41)19-20-35-44(7)23-22-36(55-38(51)31-42(3,4)40(53)54)43(5,6)34(44)21-24-46(35,45)9/h19,33-36H,10-18,20-31H2,1-9H3,(H,48,52)(H,49,50)(H,53,54)/t33?,34?,35?,36?,44-,45+,46+,47-/m0/s1.

What are the key properties of 11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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 768.13 g/mol, XLogP of 10.91, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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 58618984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).