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-fluorobenzamide

C30H44FNO3 — CID 146628694

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-fluorobenzamide
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)c4ccccc4F)CC[C@@H]32)C1
InChIInChI=1S/C30H44FNO3/c1-4-35-18-30(34)16-14-21-20(17-30)9-10-23-22(21)13-15-29(3)25(11-12-26(23)29)19(2)32-28(33)24-7-5-6-8-27(24)31/h5-8,19-23,25-26,34H,4,9-18H2,1-3H3,(H,32,33)/t19-,20-,21+,22-,23-,25-,26+,29-,30-/m1/s1
InChIKeyGKSVGIPXAJPQEC-UEBCPQOSSA-N
MW485.68 g/mol
LogP5.98
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-fluorobenzamide

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-fluorobenzamide (PubChem CID 146628694) has the molecular formula C30H44FNO3 and a molecular weight of 485.68 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-fluorobenzamide.

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-fluorobenzamide
PubChem CID146628694
Molecular FormulaC30H44FNO3
Molecular Weight485.68 g/mol
Exact Mass485.33
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-fluorobenzamide
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)c4ccccc4F)CC[C@@H]32)C1
InChIInChI=1S/C30H44FNO3/c1-4-35-18-30(34)16-14-21-20(17-30)9-10-23-22(21)13-15-29(3)25(11-12-26(23)29)19(2)32-28(33)24-7-5-6-8-27(24)31/h5-8,19-23,25-26,34H,4,9-18H2,1-3H3,(H,32,33)/t19-,20-,21+,22-,23-,25-,26+,29-,30-/m1/s1
InChIKeyGKSVGIPXAJPQEC-UEBCPQOSSA-N
XLogP5.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.98
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-fluorobenzamide 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-fluorobenzamide?
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-fluorobenzamide (CID 146628694) 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-fluorobenzamide.
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-fluorobenzamide?
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-fluorobenzamide 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)c4ccccc4F)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-fluorobenzamide?
The InChIKey is GKSVGIPXAJPQEC-UEBCPQOSSA-N. The full InChI is InChI=1S/C30H44FNO3/c1-4-35-18-30(34)16-14-21-20(17-30)9-10-23-22(21)13-15-29(3)25(11-12-26(23)29)19(2)32-28(33)24-7-5-6-8-27(24)31/h5-8,19-23,25-26,34H,4,9-18H2,1-3H3,(H,32,33)/t19-,20-,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-fluorobenzamide?
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-fluorobenzamide has a molecular weight of 485.68 g/mol, XLogP of 5.98, 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-fluorobenzamide is sourced from PubChem (CID 146628694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).