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

C48H61N3O9 — CID 54766643

About carboxy (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 54766643) has the molecular formula C48H61N3O9 and a molecular weight of 824.03 g/mol. Its IUPAC name is carboxy (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 54766643
• Molecular Formula: C48H61N3O9
• Molecular Weight: 824.03 g/mol
• Exact Mass: 823.44
• IUPAC Name: carboxy (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@](O)(OC(=O)Cn6cc(COC(=O)Cc7cccc8ccccc78)nn6)C(C)(C)C5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C48H61N3O9/c1-29-17-20-47(41(54)59-42(55)56)23-22-45(6)35(40(47)30(29)2)15-16-37-44(5)21-24-48(57,43(3,4)36(44)18-19-46(37,45)7)60-39(53)27-51-26-33(49-50-51)28-58-38(52)25-32-13-10-12-31-11-8-9-14-34(31)32/h8-15,26,29-30,36-37,40,57H,16-25,27-28H2,1-7H3,(H,55,56)/t29-,30+,36?,37-,40+,44+,45-,46-,47+,48-/m1/s1
• InChIKey: XRNZJGNDWFKPIP-IPKAXCRFSA-N
• XLogP: 8.83
• TPSA: 167.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.03
LogP ≤ 5	8.83
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,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 54766643) is carboxy (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)OC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@](O)(OC(=O)Cn6cc(COC(=O)Cc7cccc8ccccc78)nn6)C(C)(C)C5CC[C@]43C)[C@H]12.

What is the InChIKey of carboxy (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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 XRNZJGNDWFKPIP-IPKAXCRFSA-N. The full InChI is InChI=1S/C48H61N3O9/c1-29-17-20-47(41(54)59-42(55)56)23-22-45(6)35(40(47)30(29)2)15-16-37-44(5)21-24-48(57,43(3,4)36(44)18-19-46(37,45)7)60-39(53)27-51-26-33(49-50-51)28-58-38(52)25-32-13-10-12-31-11-8-9-14-34(31)32/h8-15,26,29-30,36-37,40,57H,16-25,27-28H2,1-7H3,(H,55,56)/t29-,30+,36?,37-,40+,44+,45-,46-,47+,48-/m1/s1.

What are the key properties of carboxy (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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 824.03 g/mol, XLogP of 8.83, 8 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,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-1-ylacetyl)oxymethyl]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 54766643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).