N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide

C44H71N3O4 — CID 123217591

About N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide

N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide (PubChem CID 123217591) has the molecular formula C44H71N3O4 and a molecular weight of 706.07 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide.

Molecular Properties

• Compound Name: N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide
• PubChem CID: 123217591
• Molecular Formula: C44H71N3O4
• Molecular Weight: 706.07 g/mol
• Exact Mass: 705.54
• IUPAC Name: N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide
• SMILES: C=C(C)C1CCC2(C(=O)NC3CC(C(=O)NCCC(=O)N4CCCC4)C3(C)C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H71N3O4/c1-27(2)28-14-20-44(38(51)46-33-26-30(39(33,3)4)37(50)45-23-17-35(49)47-24-10-11-25-47)22-21-42(8)29(36(28)44)12-13-32-41(7)18-16-34(48)40(5,6)31(41)15-19-43(32,42)9/h28-34,36,48H,1,10-26H2,2-9H3,(H,45,50)(H,46,51)
• InChIKey: HALJYTMDQXJXAS-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.07
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
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 N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide?

The IUPAC name of N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide (CID 123217591) is N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide.

What is the SMILES notation for N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide?

The canonical SMILES for N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide is C=C(C)C1CCC2(C(=O)NC3CC(C(=O)NCCC(=O)N4CCCC4)C3(C)C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide?

The InChIKey is HALJYTMDQXJXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71N3O4/c1-27(2)28-14-20-44(38(51)46-33-26-30(39(33,3)4)37(50)45-23-17-35(49)47-24-10-11-25-47)22-21-42(8)29(36(28)44)12-13-32-41(7)18-16-34(48)40(5,6)31(41)15-19-43(32,42)9/h28-34,36,48H,1,10-26H2,2-9H3,(H,45,50)(H,46,51).

What are the key properties of N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide?

N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide has a molecular weight of 706.07 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2-dimethyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]cyclobutyl]-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-carboxamide is sourced from PubChem (CID 123217591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).