(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C40H57ClN4O3 — CID 127032819

About (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 127032819) has the molecular formula C40H57ClN4O3 and a molecular weight of 677.37 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
• PubChem CID: 127032819
• Molecular Formula: C40H57ClN4O3
• Molecular Weight: 677.37 g/mol
• Exact Mass: 676.41
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
• SMILES: CC1(C)CC[C@]2(C(=O)NCc3cn(Cc4ccc(Cl)cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C40H57ClN4O3/c1-35(2)17-19-40(34(48)42-22-28-24-45(44-43-28)23-26-7-9-27(41)10-8-26)20-18-38(5)29(30(40)21-35)11-12-32-36(3)15-14-33(47)37(4,25-46)31(36)13-16-39(32,38)6/h7-11,24,30-33,46-47H,12-23,25H2,1-6H3,(H,42,48)/t30-,31+,32+,33-,36-,37-,38+,39+,40-/m0/s1
• InChIKey: FBCCUTMCJJTFPX-FQBGPNSXSA-N
• XLogP: 7.73
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.37
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The IUPAC name of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 127032819) is (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CC1(C)CC[C@]2(C(=O)NCc3cn(Cc4ccc(Cl)cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The InChIKey is FBCCUTMCJJTFPX-FQBGPNSXSA-N. The full InChI is InChI=1S/C40H57ClN4O3/c1-35(2)17-19-40(34(48)42-22-28-24-45(44-43-28)23-26-7-9-27(41)10-8-26)20-18-38(5)29(30(40)21-35)11-12-32-36(3)15-14-33(47)37(4,25-46)31(36)13-16-39(32,38)6/h7-11,24,30-33,46-47H,12-23,25H2,1-6H3,(H,42,48)/t30-,31+,32+,33-,36-,37-,38+,39+,40-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 677.37 g/mol, XLogP of 7.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 127032819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).