carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C52H83N3O9 — CID 54766337

About carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate

carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 54766337) has the molecular formula C52H83N3O9 and a molecular weight of 894.25 g/mol. Its IUPAC name is carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 54766337
• Molecular Formula: C52H83N3O9
• Molecular Weight: 894.25 g/mol
• Exact Mass: 893.61
• IUPAC Name: carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCc1cn(CC(=O)OC2(O)CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OC(=O)O)CC[C@]34C)C2(C)C)nn1
• InChI: InChI=1S/C52H83N3O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-42(56)62-35-38-33-55(54-53-38)34-43(57)64-52(61)32-29-48(6)40(47(52,4)5)26-27-50(8)41(48)24-23-39-44-37(3)36(2)25-28-51(44,31-30-49(39,50)7)45(58)63-46(59)60/h23,33,36-37,40-41,44,61H,9-22,24-32,34-35H2,1-8H3,(H,59,60)/t36-,37+,40?,41-,44+,48+,49-,50-,51+,52?/m1/s1
• InChIKey: HLPHTWNKXOQPMO-MLKBGRKISA-N
• XLogP: 11.91
• TPSA: 167.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.25
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 54766337) is carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CCCCCCCCCCCCCCCC(=O)OCc1cn(CC(=O)OC2(O)CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OC(=O)O)CC[C@]34C)C2(C)C)nn1.

What is the InChIKey of carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is HLPHTWNKXOQPMO-MLKBGRKISA-N. The full InChI is InChI=1S/C52H83N3O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-42(56)62-35-38-33-55(54-53-38)34-43(57)64-52(61)32-29-48(6)40(47(52,4)5)26-27-50(8)41(48)24-23-39-44-37(3)36(2)25-28-51(44,31-30-49(39,50)7)45(58)63-46(59)60/h23,33,36-37,40-41,44,61H,9-22,24-32,34-35H2,1-8H3,(H,59,60)/t36-,37+,40?,41-,44+,48+,49-,50-,51+,52?/m1/s1.

What are the key properties of carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 894.25 g/mol, XLogP of 11.91, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(hexadecanoyloxymethyl)triazol-1-yl]acetyl]oxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 54766337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).