4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid

C35H53N3O4 — CID 68792062

About 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid (PubChem CID 68792062) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid
• PubChem CID: 68792062
• Molecular Formula: C35H53N3O4
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.40
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6cn(C(=O)O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H53N3O4/c1-21(2)23-11-16-35(20-42-22(3)39)18-17-33(7)25(29(23)35)9-10-28-32(6)14-12-24(26-19-38(30(40)41)37-36-26)31(4,5)27(32)13-15-34(28,33)8/h19,23-25,27-29H,1,9-18,20H2,2-8H3,(H,40,41)/t23-,24+,25+,27-,28+,29+,32-,33+,34+,35+/m0/s1
• InChIKey: ONASLFQBVBUMHU-PNIIRLNOSA-N
• XLogP: 8.11
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
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 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid (CID 68792062) is 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6cn(C(=O)O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid?

The InChIKey is ONASLFQBVBUMHU-PNIIRLNOSA-N. The full InChI is InChI=1S/C35H53N3O4/c1-21(2)23-11-16-35(20-42-22(3)39)18-17-33(7)25(29(23)35)9-10-28-32(6)14-12-24(26-19-38(30(40)41)37-36-26)31(4,5)27(32)13-15-34(28,33)8/h19,23-25,27-29H,1,9-18,20H2,2-8H3,(H,40,41)/t23-,24+,25+,27-,28+,29+,32-,33+,34+,35+/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid has a molecular weight of 579.83 g/mol, XLogP of 8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]triazole-1-carboxylic acid is sourced from PubChem (CID 68792062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).