sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate

C101H167N8NaO55P2 — CID 160907812

IUPACsodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate
SMILESCC(=O)NC1[C@H](OCCCN)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O.CC/C=C\CC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)CCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1NC(C)=O)OC(=O)C/C=C\CC.CC/C=C\CC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC(=O)ON1C(=O)CCC1=O)OC(=O)C/C=C\CC.[Na+]
InChIInChI=1S/C49H82N3O26P.C27H41N2O13P.C25H45N3O16.Na/c1-5-7-9-18-36(60)70-26-31(73-37(61)19-10-8-6-2)27-72-79(67,68)71-22-20-50-35(59)17-12-11-15-30(58)16-13-14-21-69-47-39(52-29(4)57)43(65)45(34(25-55)76-47)77-49-44(66)46(41(63)33(24-54)75-49)78-48-38(51-28(3)56)42(64)40(62)32(23-53)74-48;1-3-5-7-12-25(33)38-19-21(41-26(34)13-8-6-4-2)20-40-43(36,37)39-18-17-28-22(30)11-9-10-14-27(35)42-29-23(31)15-16-24(29)32;1-9(32)27-14-18(36)16(34)11(6-29)40-24(14)44-22-17(35)12(7-30)41-25(20(22)38)43-21-13(8-31)42-23(39-5-3-4-26)15(19(21)37)28-10(2)33;/h7-10,31-34,38-49,53-55,62-66H,5-6,11-27H2,1-4H3,(H,50,59)(H,51,56)(H,52,57)(H,67,68);5-8,21H,3-4,9-20H2,1-2H3,(H,28,30)(H,36,37);11-25,29-31,34-38H,3-8,26H2,1-2H3,(H,27,32)(H,28,33);/q;;;+1/p-1/b9-7-,10-8-;7-5-,8-6-;;/t31?,32?,33?,34?,38?,39?,40-,41-,42+,43+,44?,45+,46?,47+,48-,49-;;11?,12?,13?,14?,15?,16-,17-,18+,19+,20?,21+,22-,23+,24-,25-;/m0.0./s1
InChIKeySQJKCIGNUWNLFL-GCHHZOSWSA-M
MW2458.39 g/mol
LogP-10.51
Rot. Bonds71

About sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate

sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate (PubChem CID 160907812) has the molecular formula C101H167N8NaO55P2 and a molecular weight of 2458.39 g/mol. Its IUPAC name is sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate.

Molecular Properties

Compound Namesodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate
PubChem CID160907812
Molecular FormulaC101H167N8NaO55P2
Molecular Weight2458.39 g/mol
Exact Mass2456.99
IUPAC Namesodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate
SMILESCC(=O)NC1[C@H](OCCCN)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O.CC/C=C\CC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)CCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1NC(C)=O)OC(=O)C/C=C\CC.CC/C=C\CC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC(=O)ON1C(=O)CCC1=O)OC(=O)C/C=C\CC.[Na+]
InChIInChI=1S/C49H82N3O26P.C27H41N2O13P.C25H45N3O16.Na/c1-5-7-9-18-36(60)70-26-31(73-37(61)19-10-8-6-2)27-72-79(67,68)71-22-20-50-35(59)17-12-11-15-30(58)16-13-14-21-69-47-39(52-29(4)57)43(65)45(34(25-55)76-47)77-49-44(66)46(41(63)33(24-54)75-49)78-48-38(51-28(3)56)42(64)40(62)32(23-53)74-48;1-3-5-7-12-25(33)38-19-21(41-26(34)13-8-6-4-2)20-40-43(36,37)39-18-17-28-22(30)11-9-10-14-27(35)42-29-23(31)15-16-24(29)32;1-9(32)27-14-18(36)16(34)11(6-29)40-24(14)44-22-17(35)12(7-30)41-25(20(22)38)43-21-13(8-31)42-23(39-5-3-4-26)15(19(21)37)28-10(2)33;/h7-10,31-34,38-49,53-55,62-66H,5-6,11-27H2,1-4H3,(H,50,59)(H,51,56)(H,52,57)(H,67,68);5-8,21H,3-4,9-20H2,1-2H3,(H,28,30)(H,36,37);11-25,29-31,34-38H,3-8,26H2,1-2H3,(H,27,32)(H,28,33);/q;;;+1/p-1/b9-7-,10-8-;7-5-,8-6-;;/t31?,32?,33?,34?,38?,39?,40-,41-,42+,43+,44?,45+,46?,47+,48-,49-;;11?,12?,13?,14?,15?,16-,17-,18+,19+,20?,21+,22-,23+,24-,25-;/m0.0./s1
InChIKeySQJKCIGNUWNLFL-GCHHZOSWSA-M
XLogP-10.51
TPSA935.36 Ų
H-Bond Donors24
H-Bond Acceptors55
Rotatable Bonds71
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002458.39
LogP ≤ 5-10.51
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate
CID 158796532
[(2R)-3-[2-[[6-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 130443906
[3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 88899136
[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101204900
N'-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]-N-propylhexanediamide;[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid
CID 91078026
methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate
CID 54037099
N-[(2R,4R,5S)-2-(3-aminopropoxy)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130289479
[3-[2-[[6-[[(2S,5S,6S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 91518212
N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 160925928
N-[3-[(2R,4R,5R)-3-acetamido-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentanamide
CID 59921531
2-[6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[12-[3-[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]propoxy]-10-oxododecanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[11-[3-[3-[3-[[11-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]propanoate
CID 158870190
[3-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 11848047

Frequently Asked Questions

What is the IUPAC name of sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate?
The IUPAC name of sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate (CID 160907812) is sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate.
What is the SMILES notation for sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate?
The canonical SMILES for sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate is CC(=O)NC1[C@H](OCCCN)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O.CC/C=C\CC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)CCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1NC(C)=O)OC(=O)C/C=C\CC.CC/C=C\CC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC(=O)ON1C(=O)CCC1=O)OC(=O)C/C=C\CC.[Na+].
What is the InChIKey of sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate?
The InChIKey is SQJKCIGNUWNLFL-GCHHZOSWSA-M. The full InChI is InChI=1S/C49H82N3O26P.C27H41N2O13P.C25H45N3O16.Na/c1-5-7-9-18-36(60)70-26-31(73-37(61)19-10-8-6-2)27-72-79(67,68)71-22-20-50-35(59)17-12-11-15-30(58)16-13-14-21-69-47-39(52-29(4)57)43(65)45(34(25-55)76-47)77-49-44(66)46(41(63)33(24-54)75-49)78-48-38(51-28(3)56)42(64)40(62)32(23-53)74-48;1-3-5-7-12-25(33)38-19-21(41-26(34)13-8-6-4-2)20-40-43(36,37)39-18-17-28-22(30)11-9-10-14-27(35)42-29-23(31)15-16-24(29)32;1-9(32)27-14-18(36)16(34)11(6-29)40-24(14)44-22-17(35)12(7-30)41-25(20(22)38)43-21-13(8-31)42-23(39-5-3-4-26)15(19(21)37)28-10(2)33;/h7-10,31-34,38-49,53-55,62-66H,5-6,11-27H2,1-4H3,(H,50,59)(H,51,56)(H,52,57)(H,67,68);5-8,21H,3-4,9-20H2,1-2H3,(H,28,30)(H,36,37);11-25,29-31,34-38H,3-8,26H2,1-2H3,(H,27,32)(H,28,33);/q;;;+1/p-1/b9-7-,10-8-;7-5-,8-6-;;/t31?,32?,33?,34?,38?,39?,40-,41-,42+,43+,44?,45+,46?,47+,48-,49-;;11?,12?,13?,14?,15?,16-,17-,18+,19+,20?,21+,22-,23+,24-,25-;/m0.0./s1.
What are the key properties of sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate?
sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate has a molecular weight of 2458.39 g/mol, XLogP of -10.51, 71 rotatable bonds, 24 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate is sourced from PubChem (CID 160907812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).