[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide

C43H58N2O4 — CID 158652655

About [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide

[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide (PubChem CID 158652655) has the molecular formula C43H58N2O4 and a molecular weight of 666.95 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide
• PubChem CID: 158652655
• Molecular Formula: C43H58N2O4
• Molecular Weight: 666.95 g/mol
• Exact Mass: 666.44
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide
• SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cc(CC)[nH]n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.O=C=O
• InChI: InChI=1S/C42H58N2O2.CO2/c1-9-29-25-33(44-43-29)31-18-20-39(6)34(38(31,4)5)19-21-41(8)35(39)16-15-32-36-30(27(2)3)17-22-42(36,24-23-40(32,41)7)26-46-37(45)28-13-11-10-12-14-28;2-1-3/h10-14,18,25,30,32,34-36H,2,9,15-17,19-24,26H2,1,3-8H3,(H,43,44);/t30-,32+,34-,35+,36+,39-,40+,41+,42+;/m0./s1
• InChIKey: IBSXXLILYLXOQQ-GVMRMEJDSA-N
• XLogP: 9.90
• TPSA: 89.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.95
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide (CID 158652655) is [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide is C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cc(CC)[nH]n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.O=C=O.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide?

The InChIKey is IBSXXLILYLXOQQ-GVMRMEJDSA-N. The full InChI is InChI=1S/C42H58N2O2.CO2/c1-9-29-25-33(44-43-29)31-18-20-39(6)34(38(31,4)5)19-21-41(8)35(39)16-15-32-36-30(27(2)3)17-22-42(36,24-23-40(32,41)7)26-46-37(45)28-13-11-10-12-14-28;2-1-3/h10-14,18,25,30,32,34-36H,2,9,15-17,19-24,26H2,1,3-8H3,(H,43,44);/t30-,32+,34-,35+,36+,39-,40+,41+,42+;/m0./s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide?

[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide has a molecular weight of 666.95 g/mol, XLogP of 9.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(5-ethyl-1H-pyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate;carbon dioxide is sourced from PubChem (CID 158652655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).