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

C53H77N5Na12O65S8 — CID 137334100

IUPACdodecasodium;(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
SMILESNCCCCCO[C@@H]1OC(C(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]5OC(C(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]7O[C@@H](C(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]8NS(=O)(=O)[O-])[C@H](O)[C@H]7O)[C@H](O)[C@H]6NS(=O)(=O)[O-])[C@H](O)[C@H]5O)[C@H](O)[C@H]4NS(=O)(=O)[O-])[C@H](O)[C@H]3O)[C@H](O)[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C53H89N5O65S8.12Na/c54-4-2-1-3-5-104-50-27(68)23(64)34(38(120-50)42(72)73)117-47-15(56-125(83,84)85)20(61)31(11(110-47)7-106-129(95,96)97)114-52-29(70)25(66)36(40(122-52)44(76)77)119-49-17(58-127(89,90)91)22(63)33(13(112-49)9-108-131(101,102)103)115-53-30(71)26(67)37(41(123-53)45(78)79)118-48-16(57-126(86,87)88)21(62)32(12(111-48)8-107-130(98,99)100)113-51-28(69)24(65)35(39(121-51)43(74)75)116-46-14(55-124(80,81)82)19(60)18(59)10(109-46)6-105-128(92,93)94;;;;;;;;;;;;/h10-41,46-53,55-71H,1-9,54H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103);;;;;;;;;;;;/q;12*+1/p-12/t10-,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?,39-,40-,41?,46-,47-,48-,49-,50-,51-,52-,53-;;;;;;;;;;;;/m1............/s1
InChIKeyPOPQZLZGGBKXSG-VVNSXMOKSA-B
MW2356.59 g/mol
LogP-64.05
Rot. Bonds44

About 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

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 (PubChem CID 137334100) has the molecular formula C53H77N5Na12O65S8 and a molecular weight of 2356.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedodecasodium;(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
PubChem CID137334100
Molecular FormulaC53H77N5Na12O65S8
Molecular Weight2356.59 g/mol
Exact Mass2354.94
IUPAC Namedodecasodium;(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
SMILESNCCCCCO[C@@H]1OC(C(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]5OC(C(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]7O[C@@H](C(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]8NS(=O)(=O)[O-])[C@H](O)[C@H]7O)[C@H](O)[C@H]6NS(=O)(=O)[O-])[C@H](O)[C@H]5O)[C@H](O)[C@H]4NS(=O)(=O)[O-])[C@H](O)[C@H]3O)[C@H](O)[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C53H89N5O65S8.12Na/c54-4-2-1-3-5-104-50-27(68)23(64)34(38(120-50)42(72)73)117-47-15(56-125(83,84)85)20(61)31(11(110-47)7-106-129(95,96)97)114-52-29(70)25(66)36(40(122-52)44(76)77)119-49-17(58-127(89,90)91)22(63)33(13(112-49)9-108-131(101,102)103)115-53-30(71)26(67)37(41(123-53)45(78)79)118-48-16(57-126(86,87)88)21(62)32(12(111-48)8-107-130(98,99)100)113-51-28(69)24(65)35(39(121-51)43(74)75)116-46-14(55-124(80,81)82)19(60)18(59)10(109-46)6-105-128(92,93)94;;;;;;;;;;;;/h10-41,46-53,55-71H,1-9,54H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103);;;;;;;;;;;;/q;12*+1/p-12/t10-,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?,39-,40-,41?,46-,47-,48-,49-,50-,51-,52-,53-;;;;;;;;;;;;/m1............/s1
InChIKeyPOPQZLZGGBKXSG-VVNSXMOKSA-B
XLogP-64.05
TPSA1139.85 Ų
H-Bond Donors18
H-Bond Acceptors66
Rotatable Bonds44
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002356.59
LogP ≤ 5-64.05
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1066

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(2R,3S,4S,5R,6R)-6-[5-(2-aminoethylsulfonyl)pentoxy]-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate
CID 102150795
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate
CID 172675876
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
octadecasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-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-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-dihydroxy-6-[6-[[2-(4-methoxybenzoyl)sulfanylacetyl]amino]hexoxy]oxane-2-carboxylate
CID 71531101
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 139212265
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
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylate
CID 102406011
(3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 137334127
octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)
CID 159947682
octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 137334165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCCCO[C@@H]1OC(C(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]5OC(C(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]7O[C@@H](C(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]8NS(=O)(=O)[O-])[C@H](O)[C@H]7O)[C@H](O)[C@H]6NS(=O)(=O)[O-])[C@H](O)[C@H]5O)[C@H](O)[C@H]4NS(=O)(=O)[O-])[C@H](O)[C@H]3O)[C@H](O)[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is POPQZLZGGBKXSG-VVNSXMOKSA-B. The full InChI is InChI=1S/C53H89N5O65S8.12Na/c54-4-2-1-3-5-104-50-27(68)23(64)34(38(120-50)42(72)73)117-47-15(56-125(83,84)85)20(61)31(11(110-47)7-106-129(95,96)97)114-52-29(70)25(66)36(40(122-52)44(76)77)119-49-17(58-127(89,90)91)22(63)33(13(112-49)9-108-131(101,102)103)115-53-30(71)26(67)37(41(123-53)45(78)79)118-48-16(57-126(86,87)88)21(62)32(12(111-48)8-107-130(98,99)100)113-51-28(69)24(65)35(39(121-51)43(74)75)116-46-14(55-124(80,81)82)19(60)18(59)10(109-46)6-105-128(92,93)94;;;;;;;;;;;;/h10-41,46-53,55-71H,1-9,54H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103);;;;;;;;;;;;/q;12*+1/p-12/t10-,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?,39-,40-,41?,46-,47-,48-,49-,50-,51-,52-,53-;;;;;;;;;;;;/m1............/s1.
What are the key properties of 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?
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 has a molecular weight of 2356.59 g/mol, XLogP of -64.05, 44 rotatable bonds, 18 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137334100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).