1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate

C96H158N22O57S4-6 — CID 172942026

IUPAC1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate
SMILESC#CCO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])C(O[C@@H]2OC(C(=O)[O-])[C@@H](O[C@@H]3OC(COS(=O)(=O)[O-])[C@@H](OC)[C@H](O)C3C)[C@H](O)C2O)[C@@H]1O.CC(COCCOCC(C)NC(=O)CCCN=[N+]=[N-])NC(=O)CCCN=[N+]=[N-].CC(N)COCCOCC(C)N.CO[C@@H]1C(COS(=O)(=O)[O-])O[C@@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OC3[C@@H](COS(=O)(=O)[O-])O[C@@H](/C=N\OCC4=CC(CCCC(=O)CC(C)COCCOCC(C)NC(=O)CCCN=[N+]=[N-])N=N4)[C@H]3O)C(O)[C@H]2O)C(C)[C@H]1O.O.[N-]=[N+]=NCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C41H67N7O25S2.C23H35NO21S2.C16H30N8O4.C8H10N4O4.C8H20N2O2.H2O/c1-21(16-64-11-12-65-17-22(2)45-30(50)9-6-10-43-48-42)13-26(49)8-5-7-24-14-25(47-46-24)18-66-44-15-27-32(52)36(29(69-27)20-68-75(60,61)62)71-41-34(54)33(53)37(38(73-41)39(55)56)72-40-23(3)31(51)35(63-4)28(70-40)19-67-74(57,58)59;1-4-5-38-24-6-10-14(26)18(12(41-10)8-40-47(34,35)36)43-23-16(28)15(27)19(20(45-23)21(29)30)44-22-9(2)13(25)17(37-3)11(42-22)7-39-46(31,32)33;1-13(21-15(25)5-3-7-19-23-17)11-27-9-10-28-12-14(2)22-16(26)6-4-8-20-24-18;9-11-10-5-1-2-8(15)16-12-6(13)3-4-7(12)14;1-7(9)5-11-3-4-12-6-8(2)10;/h14-15,21-24,27-29,31-38,40-41,51-54H,5-13,16-20H2,1-4H3,(H,45,50)(H,55,56)(H,57,58,59)(H,60,61,62);1,6,9-20,22-23,25-28H,5,7-8H2,2-3H3,(H,29,30)(H,31,32,33)(H,34,35,36);13-14H,3-12H2,1-2H3,(H,21,25)(H,22,26);1-5H2;7-8H,3-6,9-10H2,1-2H3;1H2/p-6/b44-15-;24-6-;;;;/t21?,22?,23?,24?,27-,28?,29+,31+,32+,33+,34?,35+,36?,37-,38?,40-,41+;9?,10-,11?,12+,13+,14+,15+,16?,17+,18?,19-,20?,22-,23+;;;;/m00..../s1
InChIKeyOEKVOPWZECHPKY-JMMWRQAHSA-H
MW2660.69 g/mol
LogP-7.92
Rot. Bonds78

About 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate

1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate (PubChem CID 172942026) has the molecular formula C96H158N22O57S4-6 and a molecular weight of 2660.69 g/mol. Its IUPAC name is 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate.

Molecular Properties

Compound Name1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate
PubChem CID172942026
Molecular FormulaC96H158N22O57S4-6
Molecular Weight2660.69 g/mol
Exact Mass2658.91
IUPAC Name1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate
SMILESC#CCO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])C(O[C@@H]2OC(C(=O)[O-])[C@@H](O[C@@H]3OC(COS(=O)(=O)[O-])[C@@H](OC)[C@H](O)C3C)[C@H](O)C2O)[C@@H]1O.CC(COCCOCC(C)NC(=O)CCCN=[N+]=[N-])NC(=O)CCCN=[N+]=[N-].CC(N)COCCOCC(C)N.CO[C@@H]1C(COS(=O)(=O)[O-])O[C@@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OC3[C@@H](COS(=O)(=O)[O-])O[C@@H](/C=N\OCC4=CC(CCCC(=O)CC(C)COCCOCC(C)NC(=O)CCCN=[N+]=[N-])N=N4)[C@H]3O)C(O)[C@H]2O)C(C)[C@H]1O.O.[N-]=[N+]=NCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C41H67N7O25S2.C23H35NO21S2.C16H30N8O4.C8H10N4O4.C8H20N2O2.H2O/c1-21(16-64-11-12-65-17-22(2)45-30(50)9-6-10-43-48-42)13-26(49)8-5-7-24-14-25(47-46-24)18-66-44-15-27-32(52)36(29(69-27)20-68-75(60,61)62)71-41-34(54)33(53)37(38(73-41)39(55)56)72-40-23(3)31(51)35(63-4)28(70-40)19-67-74(57,58)59;1-4-5-38-24-6-10-14(26)18(12(41-10)8-40-47(34,35)36)43-23-16(28)15(27)19(20(45-23)21(29)30)44-22-9(2)13(25)17(37-3)11(42-22)7-39-46(31,32)33;1-13(21-15(25)5-3-7-19-23-17)11-27-9-10-28-12-14(2)22-16(26)6-4-8-20-24-18;9-11-10-5-1-2-8(15)16-12-6(13)3-4-7(12)14;1-7(9)5-11-3-4-12-6-8(2)10;/h14-15,21-24,27-29,31-38,40-41,51-54H,5-13,16-20H2,1-4H3,(H,45,50)(H,55,56)(H,57,58,59)(H,60,61,62);1,6,9-20,22-23,25-28H,5,7-8H2,2-3H3,(H,29,30)(H,31,32,33)(H,34,35,36);13-14H,3-12H2,1-2H3,(H,21,25)(H,22,26);1-5H2;7-8H,3-6,9-10H2,1-2H3;1H2/p-6/b44-15-;24-6-;;;;/t21?,22?,23?,24?,27-,28?,29+,31+,32+,33+,34?,35+,36?,37-,38?,40-,41+;9?,10-,11?,12+,13+,14+,15+,16?,17+,18?,19-,20?,22-,23+;;;;/m00..../s1
InChIKeyOEKVOPWZECHPKY-JMMWRQAHSA-H
XLogP-7.92
TPSA1188.49 Ų
H-Bond Donors13
H-Bond Acceptors66
Rotatable Bonds78
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002660.69
LogP ≤ 5-7.92
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate with MolForge

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Related Compounds

(3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine
CID 172937677
(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;N-ethyl-3-sulfanylpropanamide
CID 172923833
2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid
CID 88887531
(2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate
CID 161213793
dodecasodium;(3S,4R,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
CID 137334100
tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 44606233
6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate
CID 58645417
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
tetrasodium;(3S,4R,6R)-4-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3S,4R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 146764206
calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
CID 160967529
(3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 158475868
tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide
CID 158888000

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate?
The IUPAC name of 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate (CID 172942026) is 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate.
What is the SMILES notation for 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate?
The canonical SMILES for 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate is C#CCO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])C(O[C@@H]2OC(C(=O)[O-])[C@@H](O[C@@H]3OC(COS(=O)(=O)[O-])[C@@H](OC)[C@H](O)C3C)[C@H](O)C2O)[C@@H]1O.CC(COCCOCC(C)NC(=O)CCCN=[N+]=[N-])NC(=O)CCCN=[N+]=[N-].CC(N)COCCOCC(C)N.CO[C@@H]1C(COS(=O)(=O)[O-])O[C@@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OC3[C@@H](COS(=O)(=O)[O-])O[C@@H](/C=N\OCC4=CC(CCCC(=O)CC(C)COCCOCC(C)NC(=O)CCCN=[N+]=[N-])N=N4)[C@H]3O)C(O)[C@H]2O)C(C)[C@H]1O.O.[N-]=[N+]=NCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate?
The InChIKey is OEKVOPWZECHPKY-JMMWRQAHSA-H. The full InChI is InChI=1S/C41H67N7O25S2.C23H35NO21S2.C16H30N8O4.C8H10N4O4.C8H20N2O2.H2O/c1-21(16-64-11-12-65-17-22(2)45-30(50)9-6-10-43-48-42)13-26(49)8-5-7-24-14-25(47-46-24)18-66-44-15-27-32(52)36(29(69-27)20-68-75(60,61)62)71-41-34(54)33(53)37(38(73-41)39(55)56)72-40-23(3)31(51)35(63-4)28(70-40)19-67-74(57,58)59;1-4-5-38-24-6-10-14(26)18(12(41-10)8-40-47(34,35)36)43-23-16(28)15(27)19(20(45-23)21(29)30)44-22-9(2)13(25)17(37-3)11(42-22)7-39-46(31,32)33;1-13(21-15(25)5-3-7-19-23-17)11-27-9-10-28-12-14(2)22-16(26)6-4-8-20-24-18;9-11-10-5-1-2-8(15)16-12-6(13)3-4-7(12)14;1-7(9)5-11-3-4-12-6-8(2)10;/h14-15,21-24,27-29,31-38,40-41,51-54H,5-13,16-20H2,1-4H3,(H,45,50)(H,55,56)(H,57,58,59)(H,60,61,62);1,6,9-20,22-23,25-28H,5,7-8H2,2-3H3,(H,29,30)(H,31,32,33)(H,34,35,36);13-14H,3-12H2,1-2H3,(H,21,25)(H,22,26);1-5H2;7-8H,3-6,9-10H2,1-2H3;1H2/p-6/b44-15-;24-6-;;;;/t21?,22?,23?,24?,27-,28?,29+,31+,32+,33+,34?,35+,36?,37-,38?,40-,41+;9?,10-,11?,12+,13+,14+,15+,16?,17+,18?,19-,20?,22-,23+;;;;/m00..../s1.
What are the key properties of 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate?
1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate has a molecular weight of 2660.69 g/mol, XLogP of -7.92, 78 rotatable bonds, 13 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminopropoxy)ethoxy]propan-2-amine;4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide;(3S,4R,6R)-6-[(2R,4R,5S)-5-[(Z)-[3-[7-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]-6-methyl-4-oxoheptyl]-3H-pyrazol-5-yl]methoxyiminomethyl]-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-azidobutanoate;hydrate is sourced from PubChem (CID 172942026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).