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

C29H42FNO3 — CID 169292434

IUPAC4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
SMILESCOC[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)cc4)CC[C@@H]32)C1
InChIInChI=1S/C29H42FNO3/c1-18(31-27(32)19-4-7-21(30)8-5-19)25-10-11-26-24-9-6-20-16-29(33,17-34-3)15-13-22(20)23(24)12-14-28(25,26)2/h4-5,7-8,18,20,22-26,33H,6,9-17H2,1-3H3,(H,31,32)/t18-,20+,22-,23+,24+,25+,26-,28+,29+/m0/s1
InChIKeyZRVLMSLIAZCRKB-IGTVHDAMSA-N
MW471.66 g/mol
LogP5.59
Rot. Bonds5

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

4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide (PubChem CID 169292434) has the molecular formula C29H42FNO3 and a molecular weight of 471.66 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
PubChem CID169292434
Molecular FormulaC29H42FNO3
Molecular Weight471.66 g/mol
Exact Mass471.31
IUPAC Name4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
SMILESCOC[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)cc4)CC[C@@H]32)C1
InChIInChI=1S/C29H42FNO3/c1-18(31-27(32)19-4-7-21(30)8-5-19)25-10-11-26-24-9-6-20-16-29(33,17-34-3)15-13-22(20)23(24)12-14-28(25,26)2/h4-5,7-8,18,20,22-26,33H,6,9-17H2,1-3H3,(H,31,32)/t18-,20+,22-,23+,24+,25+,26-,28+,29+/m0/s1
InChIKeyZRVLMSLIAZCRKB-IGTVHDAMSA-N
XLogP5.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3alpha,5beta,7alpha,8xi,12alpha)-N-benzyl-3,7,12-trihydroxycholan-24-amide
CID 71692073
US20230322846, Example 42
CID 146628694
US20230322846, Example 130
CID 167349824
US20230322846, Example 116
CID 167349886
US20230322846, Example 103
CID 169292401
US20230322846, Example 134
CID 169292407
US20230322846, Example 113
CID 169292413
US20230322846, Example 132
CID 169292425
US20230322846, Example 133
CID 169292427
US20230322846, Example 131
CID 169292480
N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
CID 45361399
N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide
CID 10863593

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide (CID 169292434) is 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide is COC[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)cc4)CC[C@@H]32)C1.
What is the InChIKey of 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
The InChIKey is ZRVLMSLIAZCRKB-IGTVHDAMSA-N. The full InChI is InChI=1S/C29H42FNO3/c1-18(31-27(32)19-4-7-21(30)8-5-19)25-10-11-26-24-9-6-20-16-29(33,17-34-3)15-13-22(20)23(24)12-14-28(25,26)2/h4-5,7-8,18,20,22-26,33H,6,9-17H2,1-3H3,(H,31,32)/t18-,20+,22-,23+,24+,25+,26-,28+,29+/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide has a molecular weight of 471.66 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide is sourced from PubChem (CID 169292434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).