methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C44H58N2O3 — CID 163528796

About methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 163528796) has the molecular formula C44H58N2O3 and a molecular weight of 662.96 g/mol. Its IUPAC name is methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 163528796
• Molecular Formula: C44H58N2O3
• Molecular Weight: 662.96 g/mol
• Exact Mass: 662.44
• IUPAC Name: methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: C=C[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H58N2O3/c1-8-29-18-24-44(39(48)46-28-21-32-11-9-10-27-45-32)26-25-42(5)34(37(29)44)16-17-36-41(4)22-19-33(30-12-14-31(15-13-30)38(47)49-7)40(2,3)35(41)20-23-43(36,42)6/h8-15,19,27,29,34-37H,1,16-18,20-26,28H2,2-7H3,(H,46,48)/t29-,34-,35+,36-,37-,41+,42-,43-,44+/m1/s1
• InChIKey: DRDCJAHJYGTHGA-ILCYPOACSA-N
• XLogP: 9.49
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.96
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 163528796) is methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is C=C[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is DRDCJAHJYGTHGA-ILCYPOACSA-N. The full InChI is InChI=1S/C44H58N2O3/c1-8-29-18-24-44(39(48)46-28-21-32-11-9-10-27-45-32)26-25-42(5)34(37(29)44)16-17-36-41(4)22-19-33(30-12-14-31(15-13-30)38(47)49-7)40(2,3)35(41)20-23-43(36,42)6/h8-15,19,27,29,34-37H,1,16-18,20-26,28H2,2-7H3,(H,46,48)/t29-,34-,35+,36-,37-,41+,42-,43-,44+/m1/s1.

What are the key properties of methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 662.96 g/mol, XLogP of 9.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 163528796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).