N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide

C29H40F2N2O6 — CID 123380654

About N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide

N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide (PubChem CID 123380654) has the molecular formula C29H40F2N2O6 and a molecular weight of 550.64 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide
• PubChem CID: 123380654
• Molecular Formula: C29H40F2N2O6
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.29
• IUPAC Name: N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide
• SMILES: CON=C1C=C2C(CCC3(C)C(C(C)N(CC(F)F)C(=O)c4ccco4)CCC23O)C2(C)CC(O)C(O)CC12
• InChI: InChI=1S/C29H40F2N2O6/c1-16(33(15-25(30)31)26(36)24-6-5-11-39-24)17-8-10-29(37)19-12-21(32-38-4)20-13-22(34)23(35)14-27(20,2)18(19)7-9-28(17,29)3/h5-6,11-12,16-18,20,22-23,25,34-35,37H,7-10,13-15H2,1-4H3
• InChIKey: OLHIPLONOQABFS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 115.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide?

The IUPAC name of N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide (CID 123380654) is N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide?

The canonical SMILES for N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide is CON=C1C=C2C(CCC3(C)C(C(C)N(CC(F)F)C(=O)c4ccco4)CCC23O)C2(C)CC(O)C(O)CC12.

What is the InChIKey of N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide?

The InChIKey is OLHIPLONOQABFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N2O6/c1-16(33(15-25(30)31)26(36)24-6-5-11-39-24)17-8-10-29(37)19-12-21(32-38-4)20-13-22(34)23(35)14-27(20,2)18(19)7-9-28(17,29)3/h5-6,11-12,16-18,20,22-23,25,34-35,37H,7-10,13-15H2,1-4H3.

What are the key properties of N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide?

N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 123380654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).