1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone

C31H43FN2O3 — CID 139403379

IUPAC1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone
SMILESCC(C)(O)c1ccc2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(F)[C@H]5CC[C@]34C)c2c1
InChIInChI=1S/C31H43FN2O3/c1-28(2,36)19-6-10-25-26(15-19)34(18-33-25)17-27(35)24-9-8-22-21-7-5-20-16-29(3,37)13-14-31(20,32)23(21)11-12-30(22,24)4/h6,10,15,18,20-24,36-37H,5,7-9,11-14,16-17H2,1-4H3/t20-,21+,22+,23+,24-,29-,30+,31-/m1/s1
InChIKeySKZCTSITVHUGMN-FAYPCIODSA-N
MW510.69 g/mol
LogP5.94
Rot. Bonds4

About 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone

1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone (PubChem CID 139403379) has the molecular formula C31H43FN2O3 and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone
PubChem CID139403379
Molecular FormulaC31H43FN2O3
Molecular Weight510.69 g/mol
Exact Mass510.33
IUPAC Name1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone
SMILESCC(C)(O)c1ccc2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(F)[C@H]5CC[C@]34C)c2c1
InChIInChI=1S/C31H43FN2O3/c1-28(2,36)19-6-10-25-26(15-19)34(18-33-25)17-27(35)24-9-8-22-21-7-5-20-16-29(3,37)13-14-31(20,32)23(21)11-12-30(22,24)4/h6,10,15,18,20-24,36-37H,5,7-9,11-14,16-17H2,1-4H3/t20-,21+,22+,23+,24-,29-,30+,31-/m1/s1
InChIKeySKZCTSITVHUGMN-FAYPCIODSA-N
XLogP5.94
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone with MolForge

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Related Compounds

2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane
CID 163506073
2-(benzimidazol-1-yl)-1-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 123995411
2-(4-fluoroanilino)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 146973489
2-(4-cyclopropyltriazol-1-yl)-1-[(3R,5R,8S,10R,13S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139403274
3-chloro-1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403394
1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
CID 139403528
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,2-thiazol-4-ylamino)ethanone
CID 153333734
2-(4,5-difluorobenzotriazol-2-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 121291850
2-(5-fluorobenzotriazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 121291893
3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile
CID 155395416
2-[4-(azetidine-1-carbonyl)pyrazol-1-yl]-1-[(3R,5R,8S,9S,10R,13S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139403529
1-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(2-hydrazinyl-5-methoxyanilino)ethanone
CID 155395298

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone (CID 139403379) is 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone is CC(C)(O)c1ccc2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(F)[C@H]5CC[C@]34C)c2c1.
What is the InChIKey of 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone?
The InChIKey is SKZCTSITVHUGMN-FAYPCIODSA-N. The full InChI is InChI=1S/C31H43FN2O3/c1-28(2,36)19-6-10-25-26(15-19)34(18-33-25)17-27(35)24-9-8-22-21-7-5-20-16-29(3,37)13-14-31(20,32)23(21)11-12-30(22,24)4/h6,10,15,18,20-24,36-37H,5,7-9,11-14,16-17H2,1-4H3/t20-,21+,22+,23+,24-,29-,30+,31-/m1/s1.
What are the key properties of 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone?
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone has a molecular weight of 510.69 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 139403379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).