[1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate

C43H63N3O3 — CID 127026420

About [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate

[1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate (PubChem CID 127026420) has the molecular formula C43H63N3O3 and a molecular weight of 670.00 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate
• PubChem CID: 127026420
• Molecular Formula: C43H63N3O3
• Molecular Weight: 670.00 g/mol
• Exact Mass: 669.49
• IUPAC Name: [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(C(C)(C)C)cc4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H63N3O3/c1-27(2)31-17-22-43(37(48)49-26-29-25-46(45-44-29)30-13-11-28(12-14-30)38(3,4)5)24-23-41(9)32(36(31)43)15-16-34-40(8)20-19-35(47)39(6,7)33(40)18-21-42(34,41)10/h11-14,25,31-36,47H,1,15-24,26H2,2-10H3/t31-,32+,33-,34+,35-,36+,40-,41+,42+,43-/m0/s1
• InChIKey: UPODMNAGYKPMLJ-CCSKKOMLSA-N
• XLogP: 9.63
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.00
LogP ≤ 5	9.63
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 [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate?

The IUPAC name of [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate (CID 127026420) is [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate.

What is the SMILES notation for [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate?

The canonical SMILES for [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(C(C)(C)C)cc4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate?

The InChIKey is UPODMNAGYKPMLJ-CCSKKOMLSA-N. The full InChI is InChI=1S/C43H63N3O3/c1-27(2)31-17-22-43(37(48)49-26-29-25-46(45-44-29)30-13-11-28(12-14-30)38(3,4)5)24-23-41(9)32(36(31)43)15-16-34-40(8)20-19-35(47)39(6,7)33(40)18-21-42(34,41)10/h11-14,25,31-36,47H,1,15-24,26H2,2-10H3/t31-,32+,33-,34+,35-,36+,40-,41+,42+,43-/m0/s1.

What are the key properties of [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate?

[1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate has a molecular weight of 670.00 g/mol, XLogP of 9.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-tert-butylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate is sourced from PubChem (CID 127026420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).