trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C186H244Cl7N2Na3O67P- — CID 158515473

IUPACtrisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCC(O)C(O)C1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)(C(=O)[O-])CC(O)C1NC(C)=O.CCC1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)C(O)C(O)C1O.CCC1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)C(O)C(O)C1O.CCc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CC)O1.CCc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1OC(C)C(O)C(O)C1O.COc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1OC(C(=O)[O-])C(O)C(O)C1O.COc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OP(C)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H44ClNO11.C31H42ClNO12.2C26H35ClO9.C26H35ClO8.C25H31ClO11.C20H26ClO7P.3Na/c1-5-18-7-8-19(32(41-4)31(44-45-32)20-9-17-10-21(31)14-29(33,12-17)13-20)11-24(18)42-30(28(39)40)15-23(37)25(34-16(3)35)27(43-30)26(38)22(36)6-2;1-5-20(35)25(37)26-24(33-15(2)34)21(36)14-29(43-26,27(38)39)42-23-10-17(6-7-22(23)40-3)31(41-4)30(44-45-31)18-8-16-9-19(30)13-28(32,11-16)12-18;2*1-4-17-20(28)21(29)22(30)23(33-17)34-19-9-14(5-6-18(19)31-2)26(32-3)25(35-36-26)15-7-13-8-16(25)12-24(27,10-13)11-15;1-4-15-5-6-16(9-19(15)33-23-22(30)21(29)20(28)13(2)32-23)26(31-3)25(34-35-26)17-7-14-8-18(25)12-24(27,10-14)11-17;1-32-15-4-3-12(7-16(15)34-22-19(29)17(27)18(28)20(35-22)21(30)31)25(33-2)24(36-37-25)13-5-11-6-14(24)10-23(26,8-11)9-13;1-24-16-5-4-13(8-17(16)26-29(3,22)23)20(25-2)19(27-28-20)14-6-12-7-15(19)11-18(21,9-12)10-14;;;/h7-8,11,17,20-23,25-27,36-38H,5-6,9-10,12-15H2,1-4H3,(H,34,35)(H,39,40);6-7,10,16,18-21,24-26,35-37H,5,8-9,11-14H2,1-4H3,(H,33,34)(H,38,39);2*5-6,9,13,15-17,20-23,28-30H,4,7-8,10-12H2,1-3H3;5-6,9,13-14,17-18,20-23,28-30H,4,7-8,10-12H2,1-3H3;3-4,7,11,13-14,17-20,22,27-29H,5-6,8-10H2,1-2H3,(H,30,31);4-5,8,12,14-15H,6-7,9-11H2,1-3H3,(H,22,23);;;/q;;;;;;;3*+1/p-4
InChIKeyHLONTBYXMOZDRV-UHFFFAOYSA-J
MW3928.06 g/mol
LogP4.33
Rot. Bonds48

About trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 158515473) has the molecular formula C186H244Cl7N2Na3O67P- and a molecular weight of 3928.06 g/mol. Its IUPAC name is trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nametrisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID158515473
Molecular FormulaC186H244Cl7N2Na3O67P-
Molecular Weight3928.06 g/mol
Exact Mass3922.30
IUPAC Nametrisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCC(O)C(O)C1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)(C(=O)[O-])CC(O)C1NC(C)=O.CCC1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)C(O)C(O)C1O.CCC1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)C(O)C(O)C1O.CCc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CC)O1.CCc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1OC(C)C(O)C(O)C1O.COc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1OC(C(=O)[O-])C(O)C(O)C1O.COc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OP(C)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H44ClNO11.C31H42ClNO12.2C26H35ClO9.C26H35ClO8.C25H31ClO11.C20H26ClO7P.3Na/c1-5-18-7-8-19(32(41-4)31(44-45-32)20-9-17-10-21(31)14-29(33,12-17)13-20)11-24(18)42-30(28(39)40)15-23(37)25(34-16(3)35)27(43-30)26(38)22(36)6-2;1-5-20(35)25(37)26-24(33-15(2)34)21(36)14-29(43-26,27(38)39)42-23-10-17(6-7-22(23)40-3)31(41-4)30(44-45-31)18-8-16-9-19(30)13-28(32,11-16)12-18;2*1-4-17-20(28)21(29)22(30)23(33-17)34-19-9-14(5-6-18(19)31-2)26(32-3)25(35-36-26)15-7-13-8-16(25)12-24(27,10-13)11-15;1-4-15-5-6-16(9-19(15)33-23-22(30)21(29)20(28)13(2)32-23)26(31-3)25(34-35-26)17-7-14-8-18(25)12-24(27,10-14)11-17;1-32-15-4-3-12(7-16(15)34-22-19(29)17(27)18(28)20(35-22)21(30)31)25(33-2)24(36-37-25)13-5-11-6-14(24)10-23(26,8-11)9-13;1-24-16-5-4-13(8-17(16)26-29(3,22)23)20(25-2)19(27-28-20)14-6-12-7-15(19)11-18(21,9-12)10-14;;;/h7-8,11,17,20-23,25-27,36-38H,5-6,9-10,12-15H2,1-4H3,(H,34,35)(H,39,40);6-7,10,16,18-21,24-26,35-37H,5,8-9,11-14H2,1-4H3,(H,33,34)(H,38,39);2*5-6,9,13,15-17,20-23,28-30H,4,7-8,10-12H2,1-3H3;5-6,9,13-14,17-18,20-23,28-30H,4,7-8,10-12H2,1-3H3;3-4,7,11,13-14,17-20,22,27-29H,5-6,8-10H2,1-2H3,(H,30,31);4-5,8,12,14-15H,6-7,9-11H2,1-3H3,(H,22,23);;;/q;;;;;;;3*+1/p-4
InChIKeyHLONTBYXMOZDRV-UHFFFAOYSA-J
XLogP4.33
TPSA942.83 Ų
H-Bond Donors20
H-Bond Acceptors67
Rotatable Bonds48
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003928.06
LogP ≤ 54.33
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1067

Analyze trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

disodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol;[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate
CID 163562810
sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate
CID 161052675
2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89182747
disodium;[2-chloro-5-[(3R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate
CID 10185135
disodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);tert-butyl(methyl)phosphinate;6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate;methane
CID 159064577
sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate
CID 162124895
5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid
CID 90193039
5-acetamido-2-[2-[5-acetamido-2-(hydroxymethyl)-6-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59658616
6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 134409793
[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate
CID 90906088
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 139600864
disodium;(2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-6-[2-[3-[2-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5R,6R)-4-[(2R,4S,5S,6S)-5-acetamido-2-carboxylato-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3-(naphthalene-2-carbonylamino)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]phenyl]ethoxy]-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 90664197

Frequently Asked Questions

What is the IUPAC name of trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 158515473) is trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is CCC(O)C(O)C1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)(C(=O)[O-])CC(O)C1NC(C)=O.CCC1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)C(O)C(O)C1O.CCC1OC(Oc2cc(C3(OC)OOC34C3CC5CC4CC(Cl)(C5)C3)ccc2OC)C(O)C(O)C1O.CCc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CC)O1.CCc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1OC(C)C(O)C(O)C1O.COc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1OC(C(=O)[O-])C(O)C(O)C1O.COc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OP(C)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is HLONTBYXMOZDRV-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H44ClNO11.C31H42ClNO12.2C26H35ClO9.C26H35ClO8.C25H31ClO11.C20H26ClO7P.3Na/c1-5-18-7-8-19(32(41-4)31(44-45-32)20-9-17-10-21(31)14-29(33,12-17)13-20)11-24(18)42-30(28(39)40)15-23(37)25(34-16(3)35)27(43-30)26(38)22(36)6-2;1-5-20(35)25(37)26-24(33-15(2)34)21(36)14-29(43-26,27(38)39)42-23-10-17(6-7-22(23)40-3)31(41-4)30(44-45-31)18-8-16-9-19(30)13-28(32,11-16)12-18;2*1-4-17-20(28)21(29)22(30)23(33-17)34-19-9-14(5-6-18(19)31-2)26(32-3)25(35-36-26)15-7-13-8-16(25)12-24(27,10-13)11-15;1-4-15-5-6-16(9-19(15)33-23-22(30)21(29)20(28)13(2)32-23)26(31-3)25(34-35-26)17-7-14-8-18(25)12-24(27,10-14)11-17;1-32-15-4-3-12(7-16(15)34-22-19(29)17(27)18(28)20(35-22)21(30)31)25(33-2)24(36-37-25)13-5-11-6-14(24)10-23(26,8-11)9-13;1-24-16-5-4-13(8-17(16)26-29(3,22)23)20(25-2)19(27-28-20)14-6-12-7-15(19)11-18(21,9-12)10-14;;;/h7-8,11,17,20-23,25-27,36-38H,5-6,9-10,12-15H2,1-4H3,(H,34,35)(H,39,40);6-7,10,16,18-21,24-26,35-37H,5,8-9,11-14H2,1-4H3,(H,33,34)(H,38,39);2*5-6,9,13,15-17,20-23,28-30H,4,7-8,10-12H2,1-3H3;5-6,9,13-14,17-18,20-23,28-30H,4,7-8,10-12H2,1-3H3;3-4,7,11,13-14,17-20,22,27-29H,5-6,8-10H2,1-2H3,(H,30,31);4-5,8,12,14-15H,6-7,9-11H2,1-3H3,(H,22,23);;;/q;;;;;;;3*+1/p-4.
What are the key properties of trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 3928.06 g/mol, XLogP of 4.33, 48 rotatable bonds, 20 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;5-acetamido-2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-methyloxane-3,4,5-triol;bis(2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-6-ethyloxane-3,4,5-triol);[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-methylphosphinate;6-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 158515473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).