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

C50H76N2O6 — CID 155925617

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

2-[11-[[(4aS,6aS,6bR,10S,12aR)-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]undecanoylamino]acetic acid (PubChem CID 155925617) has the molecular formula C50H76N2O6 and a molecular weight of 801.17 g/mol. Its IUPAC name is 2-[11-[[(4aS,6aS,6bR,10S,12aR)-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]undecanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[11-[[(4aS,6aS,6bR,10S,12aR)-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]undecanoylamino]acetic acid
• PubChem CID: 155925617
• Molecular Formula: C50H76N2O6
• Molecular Weight: 801.17 g/mol
• Exact Mass: 800.57
• IUPAC Name: 2-[11-[[(4aS,6aS,6bR,10S,12aR)-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]undecanoylamino]acetic acid
• SMILES: CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C50H76N2O6/c1-45(2)28-30-50(44(57)51-32-18-13-11-9-8-10-12-17-21-41(53)52-34-42(54)55)31-29-48(6)36(37(50)33-45)22-23-39-47(5)26-25-40(58-43(56)35-19-15-14-16-20-35)46(3,4)38(47)24-27-49(39,48)7/h14-16,19-20,22,37-40H,8-13,17-18,21,23-34H2,1-7H3,(H,51,57)(H,52,53)(H,54,55)/t37?,38?,39?,40-,47-,48+,49+,50-/m0/s1
• InChIKey: WFKQAGSQUFZQTH-YTRNKRQYSA-N
• XLogP: 10.84
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.17
LogP ≤ 5	10.84
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-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]undecanoylamino]acetic acid?

The IUPAC name of 2-[11-[[(4aS,6aS,6bR,10S,12aR)-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]undecanoylamino]acetic acid (CID 155925617) is 2-[11-[[(4aS,6aS,6bR,10S,12aR)-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]undecanoylamino]acetic acid.

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

The canonical SMILES for 2-[11-[[(4aS,6aS,6bR,10S,12aR)-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]undecanoylamino]acetic acid is CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C2C1.

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

The InChIKey is WFKQAGSQUFZQTH-YTRNKRQYSA-N. The full InChI is InChI=1S/C50H76N2O6/c1-45(2)28-30-50(44(57)51-32-18-13-11-9-8-10-12-17-21-41(53)52-34-42(54)55)31-29-48(6)36(37(50)33-45)22-23-39-47(5)26-25-40(58-43(56)35-19-15-14-16-20-35)46(3,4)38(47)24-27-49(39,48)7/h14-16,19-20,22,37-40H,8-13,17-18,21,23-34H2,1-7H3,(H,51,57)(H,52,53)(H,54,55)/t37?,38?,39?,40-,47-,48+,49+,50-/m0/s1.

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

2-[11-[[(4aS,6aS,6bR,10S,12aR)-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]undecanoylamino]acetic acid has a molecular weight of 801.17 g/mol, XLogP of 10.84, 16 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-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]undecanoylamino]acetic acid is sourced from PubChem (CID 155925617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).