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

C41H61N3O9 — CID 54766031

About carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 54766031) has the molecular formula C41H61N3O9 and a molecular weight of 739.95 g/mol. Its IUPAC name is carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 54766031
• Molecular Formula: C41H61N3O9
• Molecular Weight: 739.95 g/mol
• Exact Mass: 739.44
• IUPAC Name: carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CCCCC(=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/C41H61N3O9/c1-9-10-11-31(45)51-24-27-22-44(43-42-27)23-32(46)53-41(50)21-18-37(6)29(36(41,4)5)15-16-39(8)30(37)13-12-28-33-26(3)25(2)14-17-40(33,20-19-38(28,39)7)34(47)52-35(48)49/h12,22,25-26,29-30,33,50H,9-11,13-21,23-24H2,1-8H3,(H,48,49)/t25-,26+,29?,30-,33+,37+,38-,39-,40+,41?/m1/s1
• InChIKey: JNBWHSURVPBABT-CAVJIONJSA-N
• XLogP: 7.62
• TPSA: 167.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.95
LogP ≤ 5	7.62
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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 54766031) is carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CCCCC(=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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is JNBWHSURVPBABT-CAVJIONJSA-N. The full InChI is InChI=1S/C41H61N3O9/c1-9-10-11-31(45)51-24-27-22-44(43-42-27)23-32(46)53-41(50)21-18-37(6)29(36(41,4)5)15-16-39(8)30(37)13-12-28-33-26(3)25(2)14-17-40(33,20-19-38(28,39)7)34(47)52-35(48)49/h12,22,25-26,29-30,33,50H,9-11,13-21,23-24H2,1-8H3,(H,48,49)/t25-,26+,29?,30-,33+,37+,38-,39-,40+,41?/m1/s1.

What are the key properties of carboxy (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 739.95 g/mol, XLogP of 7.62, 9 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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(pentanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 54766031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).