(2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid

C46H76N2O6 — CID 155924603

About (2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid

(2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid (PubChem CID 155924603) has the molecular formula C46H76N2O6 and a molecular weight of 753.12 g/mol. Its IUPAC name is (2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid
• PubChem CID: 155924603
• Molecular Formula: C46H76N2O6
• Molecular Weight: 753.12 g/mol
• Exact Mass: 752.57
• IUPAC Name: (2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)NCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C46H76N2O6/c1-31(39(51)52)48-38(50)18-16-14-12-10-11-13-15-17-29-47-40(53)46-27-25-41(3,4)30-34(46)33-19-20-36-43(7)23-22-37(54-32(2)49)42(5,6)35(43)21-24-45(36,9)44(33,8)26-28-46/h19,31,34-37H,10-18,20-30H2,1-9H3,(H,47,53)(H,48,50)(H,51,52)/t31-,34?,35?,36?,37-,43-,44+,45+,46-/m0/s1
• InChIKey: WXJMZFCCFPSPDN-YSZYBGKDSA-N
• XLogP: 9.94
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.12
LogP ≤ 5	9.94
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 (2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid?

The IUPAC name of (2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid (CID 155924603) is (2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid.

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

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

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

The InChIKey is WXJMZFCCFPSPDN-YSZYBGKDSA-N. The full InChI is InChI=1S/C46H76N2O6/c1-31(39(51)52)48-38(50)18-16-14-12-10-11-13-15-17-29-47-40(53)46-27-25-41(3,4)30-34(46)33-19-20-36-43(7)23-22-37(54-32(2)49)42(5,6)35(43)21-24-45(36,9)44(33,8)26-28-46/h19,31,34-37H,10-18,20-30H2,1-9H3,(H,47,53)(H,48,50)(H,51,52)/t31-,34?,35?,36?,37-,43-,44+,45+,46-/m0/s1.

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

(2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid has a molecular weight of 753.12 g/mol, XLogP of 9.94, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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]propanoic acid is sourced from PubChem (CID 155924603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).