9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C41H61N3O4 — CID 89234058

About 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 89234058) has the molecular formula C41H61N3O4 and a molecular weight of 659.96 g/mol. Its IUPAC name is 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 89234058
• Molecular Formula: C41H61N3O4
• Molecular Weight: 659.96 g/mol
• Exact Mass: 659.47
• IUPAC Name: 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)C1CCC2(C(=O)NCCc3cccc(C(=O)NCC(=O)NC)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C12
• InChI: InChI=1S/C41H61N3O4/c1-25(2)28-13-20-41(37(48)43-22-17-26-9-8-10-27(23-26)36(47)44-24-34(46)42-7)21-14-30-29(35(28)41)11-12-32-39(30,5)18-15-31-38(3,4)33(45)16-19-40(31,32)6/h8-10,23,28-33,35,45H,1,11-22,24H2,2-7H3,(H,42,46)(H,43,48)(H,44,47)
• InChIKey: CLEOFXMAPWYWCJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.96
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
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 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 89234058) is 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is C=C(C)C1CCC2(C(=O)NCCc3cccc(C(=O)NCC(=O)NC)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C12.

What is the InChIKey of 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is CLEOFXMAPWYWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N3O4/c1-25(2)28-13-20-41(37(48)43-22-17-26-9-8-10-27(23-26)36(47)44-24-34(46)42-7)21-14-30-29(35(28)41)11-12-32-39(30,5)18-15-31-38(3,4)33(45)16-19-40(31,32)6/h8-10,23,28-33,35,45H,1,11-22,24H2,2-7H3,(H,42,46)(H,43,48)(H,44,47).

What are the key properties of 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 659.96 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 89234058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).