1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone

C42H67NO3 — CID 58111032

About 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone

1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone (PubChem CID 58111032) has the molecular formula C42H67NO3 and a molecular weight of 634.00 g/mol. Its IUPAC name is 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone.

Molecular Properties

• Compound Name: 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone
• PubChem CID: 58111032
• Molecular Formula: C42H67NO3
• Molecular Weight: 634.00 g/mol
• Exact Mass: 633.51
• IUPAC Name: 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)C[C@@H]3C[C@H](C(=O)N4CCCC4)C3(C)C)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/C42H67NO3/c1-26(2)28-14-19-42(34(45)25-27-24-30(37(27,3)4)36(46)43-22-10-11-23-43)21-20-40(8)29(35(28)42)12-13-32-39(7)17-16-33(44)38(5,6)31(39)15-18-41(32,40)9/h27-33,35,44H,1,10-25H2,2-9H3/t27-,28-,29+,30+,31-,32+,33-,35+,39-,40+,41+,42+/m0/s1
• InChIKey: NOTDUDKWDUYNGW-CRABNAIYSA-N
• XLogP: 9.25
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.00
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone?

The IUPAC name of 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone (CID 58111032) is 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone.

What is the SMILES notation for 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone?

The canonical SMILES for 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone is C=C(C)[C@@H]1CC[C@]2(C(=O)C[C@@H]3C[C@H](C(=O)N4CCCC4)C3(C)C)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-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone?

The InChIKey is NOTDUDKWDUYNGW-CRABNAIYSA-N. The full InChI is InChI=1S/C42H67NO3/c1-26(2)28-14-19-42(34(45)25-27-24-30(37(27,3)4)36(46)43-22-10-11-23-43)21-20-40(8)29(35(28)42)12-13-32-39(7)17-16-33(44)38(5,6)31(39)15-18-41(32,40)9/h27-33,35,44H,1,10-25H2,2-9H3/t27-,28-,29+,30+,31-,32+,33-,35+,39-,40+,41+,42+/m0/s1.

What are the key properties of 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone?

1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone has a molecular weight of 634.00 g/mol, XLogP of 9.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone is sourced from PubChem (CID 58111032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).