tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate

C28H43F2NO6 — CID 130306035

IUPACtert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate
SMILESCC(C1CC[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)OC(C)(C)C
InChIInChI=1S/C28H43F2NO6/c1-15(31(14-23(29)30)24(35)37-25(2,3)4)16-8-10-28(36)18-11-20(32)19-12-21(33)22(34)13-26(19,5)17(18)7-9-27(16,28)6/h11,15-17,19,21-23,33-34,36H,7-10,12-14H2,1-6H3/t15?,16?,17?,19-,21+,22-,26+,27+,28+/m0/s1
InChIKeyWGFRUQZLENWYBT-RRULXGJNSA-N
MW527.65 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate

tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate (PubChem CID 130306035) has the molecular formula C28H43F2NO6 and a molecular weight of 527.65 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate
PubChem CID130306035
Molecular FormulaC28H43F2NO6
Molecular Weight527.65 g/mol
Exact Mass527.31
IUPAC Nametert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate
SMILESCC(C1CC[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)OC(C)(C)C
InChIInChI=1S/C28H43F2NO6/c1-15(31(14-23(29)30)24(35)37-25(2,3)4)16-8-10-28(36)18-11-20(32)19-12-21(33)22(34)13-26(19,5)17(18)7-9-27(16,28)6/h11,15-17,19,21-23,33-34,36H,7-10,12-14H2,1-6H3/t15?,16?,17?,19-,21+,22-,26+,27+,28+/m0/s1
InChIKeyWGFRUQZLENWYBT-RRULXGJNSA-N
XLogP4.08
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate (CID 130306035) is tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate is CC(C1CC[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)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate?
The InChIKey is WGFRUQZLENWYBT-RRULXGJNSA-N. The full InChI is InChI=1S/C28H43F2NO6/c1-15(31(14-23(29)30)24(35)37-25(2,3)4)16-8-10-28(36)18-11-20(32)19-12-21(33)22(34)13-26(19,5)17(18)7-9-27(16,28)6/h11,15-17,19,21-23,33-34,36H,7-10,12-14H2,1-6H3/t15?,16?,17?,19-,21+,22-,26+,27+,28+/m0/s1.
What are the key properties of tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate?
tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate has a molecular weight of 527.65 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-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]carbamate is sourced from PubChem (CID 130306035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).