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

C29H40F2N2O5 — CID 138509952

IUPACN-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
SMILESCO/N=C1\C=C2C(CCC3(C)C2CCC3C(C)N(CC(F)F)C(=O)c2ccco2)C2(C)CC(O)C(O)CC12
InChIInChI=1S/C29H40F2N2O5/c1-16(33(15-26(30)31)27(36)25-6-5-11-38-25)18-7-8-19-17-12-22(32-37-4)21-13-23(34)24(35)14-29(21,3)20(17)9-10-28(18,19)2/h5-6,11-12,16,18-21,23-24,26,34-35H,7-10,13-15H2,1-4H3/b32-22+
InChIKeyYRVVKOKUGWYKFU-WEMUVCOSSA-N
MW534.64 g/mol
LogP4.90
Rot. Bonds6

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

N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide (PubChem CID 138509952) has the molecular formula C29H40F2N2O5 and a molecular weight of 534.64 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
PubChem CID138509952
Molecular FormulaC29H40F2N2O5
Molecular Weight534.64 g/mol
Exact Mass534.29
IUPAC NameN-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
SMILESCO/N=C1\C=C2C(CCC3(C)C2CCC3C(C)N(CC(F)F)C(=O)c2ccco2)C2(C)CC(O)C(O)CC12
InChIInChI=1S/C29H40F2N2O5/c1-16(33(15-26(30)31)27(36)25-6-5-11-38-25)18-7-8-19-17-12-22(32-37-4)21-13-23(34)24(35)14-29(21,3)20(17)9-10-28(18,19)2/h5-6,11-12,16,18-21,23-24,26,34-35H,7-10,13-15H2,1-4H3/b32-22+
InChIKeyYRVVKOKUGWYKFU-WEMUVCOSSA-N
XLogP4.90
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide (CID 138509952) is N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide is CO/N=C1\C=C2C(CCC3(C)C2CCC3C(C)N(CC(F)F)C(=O)c2ccco2)C2(C)CC(O)C(O)CC12.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
The InChIKey is YRVVKOKUGWYKFU-WEMUVCOSSA-N. The full InChI is InChI=1S/C29H40F2N2O5/c1-16(33(15-26(30)31)27(36)25-6-5-11-38-25)18-7-8-19-17-12-22(32-37-4)21-13-23(34)24(35)14-29(21,3)20(17)9-10-28(18,19)2/h5-6,11-12,16,18-21,23-24,26,34-35H,7-10,13-15H2,1-4H3/b32-22+.
What are the key properties of N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 138509952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).