carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(acetyloxymethyl)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

C38H55N3O9 — CID 54765864

About carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(acetyloxymethyl)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-(acetyloxymethyl)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 54765864) has the molecular formula C38H55N3O9 and a molecular weight of 697.87 g/mol. Its IUPAC name is carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(acetyloxymethyl)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-(acetyloxymethyl)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: 54765864
• Molecular Formula: C38H55N3O9
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.39
• IUPAC Name: carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(acetyloxymethyl)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: CC(=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/C38H55N3O9/c1-22-11-14-37(31(44)49-32(45)46)17-16-35(7)26(30(37)23(22)2)9-10-28-34(6)15-18-38(47,33(4,5)27(34)12-13-36(28,35)8)50-29(43)20-41-19-25(39-40-41)21-48-24(3)42/h9,19,22-23,27-28,30,47H,10-18,20-21H2,1-8H3,(H,45,46)/t22-,23+,27?,28-,30+,34+,35-,36-,37+,38?/m1/s1
• InChIKey: UIBZGPHUIZBVPC-VQZQPTGJSA-N
• XLogP: 6.45
• TPSA: 167.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	6.45
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': '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-(acetyloxymethyl)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-(acetyloxymethyl)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 54765864) is carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(acetyloxymethyl)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-(acetyloxymethyl)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-(acetyloxymethyl)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 CC(=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-(acetyloxymethyl)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 UIBZGPHUIZBVPC-VQZQPTGJSA-N. The full InChI is InChI=1S/C38H55N3O9/c1-22-11-14-37(31(44)49-32(45)46)17-16-35(7)26(30(37)23(22)2)9-10-28-34(6)15-18-38(47,33(4,5)27(34)12-13-36(28,35)8)50-29(43)20-41-19-25(39-40-41)21-48-24(3)42/h9,19,22-23,27-28,30,47H,10-18,20-21H2,1-8H3,(H,45,46)/t22-,23+,27?,28-,30+,34+,35-,36-,37+,38?/m1/s1.

What are the key properties of carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-[2-[4-(acetyloxymethyl)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-(acetyloxymethyl)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 697.87 g/mol, XLogP of 6.45, 6 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-(acetyloxymethyl)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 54765864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).