(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid

C45H71N3O6 — CID 74982350

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid (PubChem CID 74982350) has the molecular formula C45H71N3O6 and a molecular weight of 750.08 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid
• PubChem CID: 74982350
• Molecular Formula: C45H71N3O6
• Molecular Weight: 750.08 g/mol
• Exact Mass: 749.53
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid
• SMILES: CCCCCCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1
• InChI: InChI=1S/C45H71N3O6/c1-9-10-11-12-13-14-15-16-37(49)53-30-31-28-48(47-46-31)29-38(50)54-36-20-21-42(6)34(41(36,4)5)19-22-44(8)35(42)18-17-32-33-27-40(2,3)23-25-45(33,39(51)52)26-24-43(32,44)7/h17,28,33-36H,9-16,18-27,29-30H2,1-8H3,(H,51,52)/t33-,34-,35+,36-,42-,43+,44+,45-/m0/s1
• InChIKey: YPFGSXMFJWFBFY-JNNZJYSRSA-N
• XLogP: 10.26
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.08
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid?

The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid (CID 74982350) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid.

What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid is CCCCCCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid?

The InChIKey is YPFGSXMFJWFBFY-JNNZJYSRSA-N. The full InChI is InChI=1S/C45H71N3O6/c1-9-10-11-12-13-14-15-16-37(49)53-30-31-28-48(47-46-31)29-38(50)54-36-20-21-42(6)34(41(36,4)5)19-22-44(8)35(42)18-17-32-33-27-40(2,3)23-25-45(33,39(51)52)26-24-43(32,44)7/h17,28,33-36H,9-16,18-27,29-30H2,1-8H3,(H,51,52)/t33-,34-,35+,36-,42-,43+,44+,45-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid?

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid has a molecular weight of 750.08 g/mol, XLogP of 10.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-(decanoyloxymethyl)triazol-1-yl]acetyl]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-carboxylic acid is sourced from PubChem (CID 74982350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).