lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane

C49H77F4LiO7S — CID 163860927

IUPAClithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane
SMILESC[C@H](C(CC1(O)CCC(OC(F)F)CC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.FC(F)OC1CCC2(CC1)CO2.[CH2-]CCC.[Li+]
InChIInChI=1S/C37H56F2O5S.C8H12F2O2.C4H9.Li/c1-24(32(45(42,43)27-8-6-5-7-9-27)23-37(41)18-14-26(15-19-37)44-33(38)39)29-12-13-30-28-11-10-25-22-34(2,40)20-21-35(25,3)31(28)16-17-36(29,30)4;9-7(10)12-6-1-3-8(4-2-6)5-11-8;1-3-4-2;/h5-9,24-26,28-33,40-41H,10-23H2,1-4H3;6-7H,1-5H2;1,3-4H2,2H3;/q;;-1;+1/t24-,25-,26?,28-,29+,30-,31-,32?,34-,35-,36+,37?;;;/m0.../s1
InChIKeyGQJWMGPPXXOZFD-DFQPSAGFSA-N
MW893.15 g/mol
LogP8.74
Rot. Bonds11

About lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane

lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane (PubChem CID 163860927) has the molecular formula C49H77F4LiO7S and a molecular weight of 893.15 g/mol. Its IUPAC name is lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Namelithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane
PubChem CID163860927
Molecular FormulaC49H77F4LiO7S
Molecular Weight893.15 g/mol
Exact Mass892.55
IUPAC Namelithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane
SMILESC[C@H](C(CC1(O)CCC(OC(F)F)CC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.FC(F)OC1CCC2(CC1)CO2.[CH2-]CCC.[Li+]
InChIInChI=1S/C37H56F2O5S.C8H12F2O2.C4H9.Li/c1-24(32(45(42,43)27-8-6-5-7-9-27)23-37(41)18-14-26(15-19-37)44-33(38)39)29-12-13-30-28-11-10-25-22-34(2,40)20-21-35(25,3)31(28)16-17-36(29,30)4;9-7(10)12-6-1-3-8(4-2-6)5-11-8;1-3-4-2;/h5-9,24-26,28-33,40-41H,10-23H2,1-4H3;6-7H,1-5H2;1,3-4H2,2H3;/q;;-1;+1/t24-,25-,26?,28-,29+,30-,31-,32?,34-,35-,36+,37?;;;/m0.../s1
InChIKeyGQJWMGPPXXOZFD-DFQPSAGFSA-N
XLogP8.74
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.15
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane?
The IUPAC name of lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane (CID 163860927) is lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane.
What is the SMILES notation for lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane?
The canonical SMILES for lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane is C[C@H](C(CC1(O)CCC(OC(F)F)CC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.FC(F)OC1CCC2(CC1)CO2.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane?
The InChIKey is GQJWMGPPXXOZFD-DFQPSAGFSA-N. The full InChI is InChI=1S/C37H56F2O5S.C8H12F2O2.C4H9.Li/c1-24(32(45(42,43)27-8-6-5-7-9-27)23-37(41)18-14-26(15-19-37)44-33(38)39)29-12-13-30-28-11-10-25-22-34(2,40)20-21-35(25,3)31(28)16-17-36(29,30)4;9-7(10)12-6-1-3-8(4-2-6)5-11-8;1-3-4-2;/h5-9,24-26,28-33,40-41H,10-23H2,1-4H3;6-7H,1-5H2;1,3-4H2,2H3;/q;;-1;+1/t24-,25-,26?,28-,29+,30-,31-,32?,34-,35-,36+,37?;;;/m0.../s1.
What are the key properties of lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane?
lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane has a molecular weight of 893.15 g/mol, XLogP of 8.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;butane;6-(difluoromethoxy)-1-oxaspiro[2.5]octane is sourced from PubChem (CID 163860927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).