4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid

C47H69FN2O6 — CID 138456682

About 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid

4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456682) has the molecular formula C47H69FN2O6 and a molecular weight of 777.07 g/mol. Its IUPAC name is 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 138456682
• Molecular Formula: C47H69FN2O6
• Molecular Weight: 777.07 g/mol
• Exact Mass: 776.51
• IUPAC Name: 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CCC(CCC1(C)C(C)CCC2(C)C1CCC1C3=C(C(C)C)C(=O)CC3(/C(=C(\C)C=O)N(C)N(C)c3ccc(F)cc3)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
• InChI: InChI=1S/C47H69FN2O6/c1-13-34(56-38(53)27-43(6,7)42(54)55)21-22-44(8)31(5)20-23-46(10)37(44)19-18-35-40-39(29(2)3)36(52)26-47(40,25-24-45(35,46)9)41(30(4)28-51)50(12)49(11)33-16-14-32(48)15-17-33/h14-17,28-29,31,34-35,37H,13,18-27H2,1-12H3,(H,54,55)/b41-30-/t31?,34?,35?,37?,44?,45-,46?,47?/m1/s1
• InChIKey: ODZNPZCZTHGNEQ-UPCQYDAZSA-N
• XLogP: 10.37
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.07
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456682) is 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid is CCC(CCC1(C)C(C)CCC2(C)C1CCC1C3=C(C(C)C)C(=O)CC3(/C(=C(\C)C=O)N(C)N(C)c3ccc(F)cc3)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O.

What is the InChIKey of 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is ODZNPZCZTHGNEQ-UPCQYDAZSA-N. The full InChI is InChI=1S/C47H69FN2O6/c1-13-34(56-38(53)27-43(6,7)42(54)55)21-22-44(8)31(5)20-23-46(10)37(44)19-18-35-40-39(29(2)3)36(52)26-47(40,25-24-45(35,46)9)41(30(4)28-51)50(12)49(11)33-16-14-32(48)15-17-33/h14-17,28-29,31,34-35,37H,13,18-27H2,1-12H3,(H,54,55)/b41-30-/t31?,34?,35?,37?,44?,45-,46?,47?/m1/s1.

What are the key properties of 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 777.07 g/mol, XLogP of 10.37, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).