(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C46H62N6O3 — CID 25095403

About (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 25095403) has the molecular formula C46H62N6O3 and a molecular weight of 747.04 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 25095403
• Molecular Formula: C46H62N6O3
• Molecular Weight: 747.04 g/mol
• Exact Mass: 746.49
• IUPAC Name: (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccc(C(=O)NCc4cccc(-c5nn[nH]n5)c4)c3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H62N6O3/c1-28(2)33-16-21-46(23-22-44(6)34(38(33)46)14-15-36-43(5)19-18-37(53)42(3,4)35(43)17-20-45(36,44)7)41(55)48-27-30-11-9-13-32(25-30)40(54)47-26-29-10-8-12-31(24-29)39-49-51-52-50-39/h8-13,24-25,33-38,53H,1,14-23,26-27H2,2-7H3,(H,47,54)(H,48,55)(H,49,50,51,52)/t33-,34?,35?,36+,37-,38+,43-,44+,45+,46-/m0/s1
• InChIKey: KFTDKJPPHHERML-DQBIPGMNSA-N
• XLogP: 8.43
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.04
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	4
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 (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 25095403) is (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccc(C(=O)NCc4cccc(-c5nn[nH]n5)c4)c3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is KFTDKJPPHHERML-DQBIPGMNSA-N. The full InChI is InChI=1S/C46H62N6O3/c1-28(2)33-16-21-46(23-22-44(6)34(38(33)46)14-15-36-43(5)19-18-37(53)42(3,4)35(43)17-20-45(36,44)7)41(55)48-27-30-11-9-13-32(25-30)40(54)47-26-29-10-8-12-31(24-29)39-49-51-52-50-39/h8-13,24-25,33-38,53H,1,14-23,26-27H2,2-7H3,(H,47,54)(H,48,55)(H,49,50,51,52)/t33-,34?,35?,36+,37-,38+,43-,44+,45+,46-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 747.04 g/mol, XLogP of 8.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 25095403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).