tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

C50H63N4Na13O67S9 — CID 52943458

IUPACtridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@H]6OC[C@H]5O6)O[C@H]4C(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])=C[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C50H76N4O67S9.13Na/c1-7(55)51-14-18(57)28(109-47-23(62)21(60)33(37(116-47)41(69)70)114-45-16(53-123(76,77)78)20(59)29(12(107-45)5-102-126(85,86)87)110-49-26(119-128(91,92)93)8(56)2-9(104-49)39(65)66)11(4-101-125(82,83)84)106-44(14)113-32-22(61)24(63)48(117-36(32)40(67)68)112-30-13(6-103-127(88,89)90)108-46(17(54-124(79,80)81)31(30)120-129(94,95)96)115-34-25(64)35(121-130(97,98)99)50(118-38(34)42(71)72)111-27-10-3-100-43(105-10)15(19(27)58)52-122(73,74)75;;;;;;;;;;;;;/h2,8,10-38,43-50,52-54,56-64H,3-6H2,1H3,(H,51,55)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99);;;;;;;;;;;;;/q;13*+1/p-13/t8-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,43-,44+,45+,46+,47+,48+,49-,50+;;;;;;;;;;;;;/m0............./s1
InChIKeyNSKHJQRQEHONFB-XYUSVUQASA-A
MW2379.49 g/mol
LogP-65.95
Rot. Bonds40

About tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 52943458) has the molecular formula C50H63N4Na13O67S9 and a molecular weight of 2379.49 g/mol. Its IUPAC name is tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nametridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID52943458
Molecular FormulaC50H63N4Na13O67S9
Molecular Weight2379.49 g/mol
Exact Mass2377.78
IUPAC Nametridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@H]6OC[C@H]5O6)O[C@H]4C(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])=C[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C50H76N4O67S9.13Na/c1-7(55)51-14-18(57)28(109-47-23(62)21(60)33(37(116-47)41(69)70)114-45-16(53-123(76,77)78)20(59)29(12(107-45)5-102-126(85,86)87)110-49-26(119-128(91,92)93)8(56)2-9(104-49)39(65)66)11(4-101-125(82,83)84)106-44(14)113-32-22(61)24(63)48(117-36(32)40(67)68)112-30-13(6-103-127(88,89)90)108-46(17(54-124(79,80)81)31(30)120-129(94,95)96)115-34-25(64)35(121-130(97,98)99)50(118-38(34)42(71)72)111-27-10-3-100-43(105-10)15(19(27)58)52-122(73,74)75;;;;;;;;;;;;;/h2,8,10-38,43-50,52-54,56-64H,3-6H2,1H3,(H,51,55)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99);;;;;;;;;;;;;/q;13*+1/p-13/t8-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,43-,44+,45+,46+,47+,48+,49-,50+;;;;;;;;;;;;;/m0............./s1
InChIKeyNSKHJQRQEHONFB-XYUSVUQASA-A
XLogP-65.95
TPSA1125.64 Ų
H-Bond Donors13
H-Bond Acceptors67
Rotatable Bonds40
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002379.49
LogP ≤ 5-65.95
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1067

Analyze tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 11998280
octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 172642697
(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671871
(2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671869
(2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671868
heptadecasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 52918468
disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11430665
2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 165386821
pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 155537182
(3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 121353275
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
tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 58805973

Frequently Asked Questions

What is the IUPAC name of tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 52943458) is tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@H]6OC[C@H]5O6)O[C@H]4C(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])=C[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is NSKHJQRQEHONFB-XYUSVUQASA-A. The full InChI is InChI=1S/C50H76N4O67S9.13Na/c1-7(55)51-14-18(57)28(109-47-23(62)21(60)33(37(116-47)41(69)70)114-45-16(53-123(76,77)78)20(59)29(12(107-45)5-102-126(85,86)87)110-49-26(119-128(91,92)93)8(56)2-9(104-49)39(65)66)11(4-101-125(82,83)84)106-44(14)113-32-22(61)24(63)48(117-36(32)40(67)68)112-30-13(6-103-127(88,89)90)108-46(17(54-124(79,80)81)31(30)120-129(94,95)96)115-34-25(64)35(121-130(97,98)99)50(118-38(34)42(71)72)111-27-10-3-100-43(105-10)15(19(27)58)52-122(73,74)75;;;;;;;;;;;;;/h2,8,10-38,43-50,52-54,56-64H,3-6H2,1H3,(H,51,55)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99);;;;;;;;;;;;;/q;13*+1/p-13/t8-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,43-,44+,45+,46+,47+,48+,49-,50+;;;;;;;;;;;;;/m0............./s1.
What are the key properties of tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?
tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 2379.49 g/mol, XLogP of -65.95, 40 rotatable bonds, 13 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 52943458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).