2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid

C47H78N2O6 — CID 155923931

About 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid

2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid (PubChem CID 155923931) has the molecular formula C47H78N2O6 and a molecular weight of 767.15 g/mol. Its IUPAC name is 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid
• PubChem CID: 155923931
• Molecular Formula: C47H78N2O6
• Molecular Weight: 767.15 g/mol
• Exact Mass: 766.59
• IUPAC Name: 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid
• SMILES: CCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C47H78N2O6/c1-9-18-40(53)55-37-23-24-44(6)35(43(37,4)5)22-25-46(8)36(44)21-20-33-34-31-42(2,3)26-28-47(34,29-27-45(33,46)7)41(54)48-30-17-15-13-11-10-12-14-16-19-38(50)49-32-39(51)52/h20,34-37H,9-19,21-32H2,1-8H3,(H,48,54)(H,49,50)(H,51,52)/t34?,35?,36?,37-,44-,45+,46+,47-/m0/s1
• InChIKey: CYHWGLCXZZZYSP-VYXFZTRQSA-N
• XLogP: 10.33
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.15
LogP ≤ 5	10.33
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 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid?

The IUPAC name of 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid (CID 155923931) is 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid.

What is the SMILES notation for 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid?

The canonical SMILES for 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid is CCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@]23C)C1(C)C.

What is the InChIKey of 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid?

The InChIKey is CYHWGLCXZZZYSP-VYXFZTRQSA-N. The full InChI is InChI=1S/C47H78N2O6/c1-9-18-40(53)55-37-23-24-44(6)35(43(37,4)5)22-25-46(8)36(44)21-20-33-34-31-42(2,3)26-28-47(34,29-27-45(33,46)7)41(54)48-30-17-15-13-11-10-12-14-16-19-38(50)49-32-39(51)52/h20,34-37H,9-19,21-32H2,1-8H3,(H,48,54)(H,49,50)(H,51,52)/t34?,35?,36?,37-,44-,45+,46+,47-/m0/s1.

What are the key properties of 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid?

2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid has a molecular weight of 767.15 g/mol, XLogP of 10.33, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid is sourced from PubChem (CID 155923931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).