N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide

C30H43F2NO3 — CID 169292425

IUPACN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(F)cc4F)CC[C@@H]32)C1
InChIInChI=1S/C30H43F2NO3/c1-4-36-17-30(35)14-12-21-19(16-30)5-7-23-22(21)11-13-29(3)25(9-10-26(23)29)18(2)33-28(34)24-8-6-20(31)15-27(24)32/h6,8,15,18-19,21-23,25-26,35H,4-5,7,9-14,16-17H2,1-3H3,(H,33,34)/t18-,19-,21+,22-,23-,25-,26+,29-,30-/m1/s1
InChIKeyFTGGEUHEBCGENU-XPKDHTFVSA-N
MW503.67 g/mol
LogP6.12
Rot. Bonds6

About N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide

N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide (PubChem CID 169292425) has the molecular formula C30H43F2NO3 and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide
PubChem CID169292425
Molecular FormulaC30H43F2NO3
Molecular Weight503.67 g/mol
Exact Mass503.32
IUPAC NameN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(F)cc4F)CC[C@@H]32)C1
InChIInChI=1S/C30H43F2NO3/c1-4-36-17-30(35)14-12-21-19(16-30)5-7-23-22(21)11-13-29(3)25(9-10-26(23)29)18(2)33-28(34)24-8-6-20(31)15-27(24)32/h6,8,15,18-19,21-23,25-26,35H,4-5,7,9-14,16-17H2,1-3H3,(H,33,34)/t18-,19-,21+,22-,23-,25-,26+,29-,30-/m1/s1
InChIKeyFTGGEUHEBCGENU-XPKDHTFVSA-N
XLogP6.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide?
The IUPAC name of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide (CID 169292425) is N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide is CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(F)cc4F)CC[C@@H]32)C1.
What is the InChIKey of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide?
The InChIKey is FTGGEUHEBCGENU-XPKDHTFVSA-N. The full InChI is InChI=1S/C30H43F2NO3/c1-4-36-17-30(35)14-12-21-19(16-30)5-7-23-22(21)11-13-29(3)25(9-10-26(23)29)18(2)33-28(34)24-8-6-20(31)15-27(24)32/h6,8,15,18-19,21-23,25-26,35H,4-5,7,9-14,16-17H2,1-3H3,(H,33,34)/t18-,19-,21+,22-,23-,25-,26+,29-,30-/m1/s1.
What are the key properties of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide?
N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide has a molecular weight of 503.67 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide is sourced from PubChem (CID 169292425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).