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

C28H37F2NO6 — CID 130304012

IUPACN-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
SMILESCC([C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(CC(F)F)C(=O)c1ccco1
InChIInChI=1S/C28H37F2NO6/c1-15(31(14-24(29)30)25(35)23-5-4-10-37-23)16-7-9-28(36)18-11-20(32)19-12-21(33)22(34)13-26(19,2)17(18)6-8-27(16,28)3/h4-5,10-11,15-17,19,21-22,24,33-34,36H,6-9,12-14H2,1-3H3/t15?,16-,17?,19+,21-,22+,26-,27-,28-/m1/s1
InChIKeyYFDVASAJEMAAKB-YLPQDLHOSA-N
MW521.60 g/mol
LogP3.58
Rot. Bonds5

About N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-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-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide (PubChem CID 130304012) has the molecular formula C28H37F2NO6 and a molecular weight of 521.60 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
PubChem CID130304012
Molecular FormulaC28H37F2NO6
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC NameN-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
SMILESCC([C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(CC(F)F)C(=O)c1ccco1
InChIInChI=1S/C28H37F2NO6/c1-15(31(14-24(29)30)25(35)23-5-4-10-37-23)16-7-9-28(36)18-11-20(32)19-12-21(33)22(34)13-26(19,2)17(18)6-8-27(16,28)3/h4-5,10-11,15-17,19,21-22,24,33-34,36H,6-9,12-14H2,1-3H3/t15?,16-,17?,19+,21-,22+,26-,27-,28-/m1/s1
InChIKeyYFDVASAJEMAAKB-YLPQDLHOSA-N
XLogP3.58
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-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-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide (CID 130304012) is N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-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-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-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-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide is CC([C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(CC(F)F)C(=O)c1ccco1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
The InChIKey is YFDVASAJEMAAKB-YLPQDLHOSA-N. The full InChI is InChI=1S/C28H37F2NO6/c1-15(31(14-24(29)30)25(35)23-5-4-10-37-23)16-7-9-28(36)18-11-20(32)19-12-21(33)22(34)13-26(19,2)17(18)6-8-27(16,28)3/h4-5,10-11,15-17,19,21-22,24,33-34,36H,6-9,12-14H2,1-3H3/t15?,16-,17?,19+,21-,22+,26-,27-,28-/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-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-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-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 521.60 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-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 130304012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).