17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate

C24H41F3O2Y — CID 178033823

IUPAC17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate
SMILESCOCC[C@@H](C)C1CCC2C3CCC4CC(C(F)(F)F)CCC4C3CCC21C.O.[Y]
InChIInChI=1S/C24H39F3O.H2O.Y/c1-15(11-13-28-3)21-8-9-22-20-6-4-16-14-17(24(25,26)27)5-7-18(16)19(20)10-12-23(21,22)2;;/h15-22H,4-14H2,1-3H3;1H2;/t15-,16?,17?,18?,19?,20?,21?,22?,23?;;/m1../s1
InChIKeyBMTSTNIAYUETAF-LGYIQSSKSA-N
MW507.49 g/mol
LogP6.28
Rot. Bonds4

About 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate

17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate (PubChem CID 178033823) has the molecular formula C24H41F3O2Y and a molecular weight of 507.49 g/mol. Its IUPAC name is 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate.

Molecular Properties

Compound Name17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate
PubChem CID178033823
Molecular FormulaC24H41F3O2Y
Molecular Weight507.49 g/mol
Exact Mass507.21
IUPAC Name17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate
SMILESCOCC[C@@H](C)C1CCC2C3CCC4CC(C(F)(F)F)CCC4C3CCC21C.O.[Y]
InChIInChI=1S/C24H39F3O.H2O.Y/c1-15(11-13-28-3)21-8-9-22-20-6-4-16-14-17(24(25,26)27)5-7-18(16)19(20)10-12-23(21,22)2;;/h15-22H,4-14H2,1-3H3;1H2;/t15-,16?,17?,18?,19?,20?,21?,22?,23?;;/m1../s1
InChIKeyBMTSTNIAYUETAF-LGYIQSSKSA-N
XLogP6.28
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate with MolForge

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Related Compounds

ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane
CID 171642407
ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171642833
17-(3-fluoropropyl)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642600
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080
(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 134451959
methyl (4R)-4-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139401253
1-[(13S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171642409
17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174290213
(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171643236
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426

Frequently Asked Questions

What is the IUPAC name of 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate?
The IUPAC name of 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate (CID 178033823) is 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate.
What is the SMILES notation for 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate?
The canonical SMILES for 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate is COCC[C@@H](C)C1CCC2C3CCC4CC(C(F)(F)F)CCC4C3CCC21C.O.[Y].
What is the InChIKey of 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate?
The InChIKey is BMTSTNIAYUETAF-LGYIQSSKSA-N. The full InChI is InChI=1S/C24H39F3O.H2O.Y/c1-15(11-13-28-3)21-8-9-22-20-6-4-16-14-17(24(25,26)27)5-7-18(16)19(20)10-12-23(21,22)2;;/h15-22H,4-14H2,1-3H3;1H2;/t15-,16?,17?,18?,19?,20?,21?,22?,23?;;/m1../s1.
What are the key properties of 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate?
17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate has a molecular weight of 507.49 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate is sourced from PubChem (CID 178033823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).