sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C43H71N2NaO34 — CID 172642848

IUPACsodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)NC1[C@H](O[C@@H]2C(O)[C@@H](O[C@H]3C(CO)O[C@@H](O[C@H]4C(O)C(O)[C@H](O)O[C@H]4CO)C(O)[C@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O.[Na+]
InChIInChI=1S/C43H72N2O34.Na/c1-10(52)44-19-12(54)3-43(42(67)68,78-34(19)21(56)13(55)4-46)79-36-24(59)16(7-49)72-41(30(36)65)76-33-20(45-11(2)53)38(70-14(5-47)22(33)57)77-35-23(58)15(6-48)71-40(29(35)64)75-32-18(9-51)73-39(28(63)26(32)61)74-31-17(8-50)69-37(66)27(62)25(31)60;/h12-41,46-51,54-66H,3-9H2,1-2H3,(H,44,52)(H,45,53)(H,67,68);/q;+1/p-1/t12-,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+,43+;/m1./s1
InChIKeyBIQIUZUWJGHUBC-GAZSMLAVSA-M
MW1183.01 g/mol
LogP-18.94
Rot. Bonds21

About sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 172642848) has the molecular formula C43H71N2NaO34 and a molecular weight of 1183.01 g/mol. Its IUPAC name is sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID172642848
Molecular FormulaC43H71N2NaO34
Molecular Weight1183.01 g/mol
Exact Mass1182.38
IUPAC Namesodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)NC1[C@H](O[C@@H]2C(O)[C@@H](O[C@H]3C(CO)O[C@@H](O[C@H]4C(O)C(O)[C@H](O)O[C@H]4CO)C(O)[C@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O.[Na+]
InChIInChI=1S/C43H72N2O34.Na/c1-10(52)44-19-12(54)3-43(42(67)68,78-34(19)21(56)13(55)4-46)79-36-24(59)16(7-49)72-41(30(36)65)76-33-20(45-11(2)53)38(70-14(5-47)22(33)57)77-35-23(58)15(6-48)71-40(29(35)64)75-32-18(9-51)73-39(28(63)26(32)61)74-31-17(8-50)69-37(66)27(62)25(31)60;/h12-41,46-51,54-66H,3-9H2,1-2H3,(H,44,52)(H,45,53)(H,67,68);/q;+1/p-1/t12-,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+,43+;/m1./s1
InChIKeyBIQIUZUWJGHUBC-GAZSMLAVSA-M
XLogP-18.94
TPSA584.23 Ų
H-Bond Donors21
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.01
LogP ≤ 5-18.94
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1034

Analyze sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91853276
(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
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91860287
5-acetamido-2-[2-[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 14647416
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91851128
(2S,4R,5R)-5-acetamido-2-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 135055888
(4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-6-[(2R,3S,4S,5R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 146672358
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91862018
(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
CID 171933467
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91852569
(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
CID 154824109
(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
CID 176513102

Frequently Asked Questions

What is the IUPAC name of sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 172642848) is sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CC(=O)NC1[C@H](O[C@@H]2C(O)[C@@H](O[C@H]3C(CO)O[C@@H](O[C@H]4C(O)C(O)[C@H](O)O[C@H]4CO)C(O)[C@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O.[Na+].
What is the InChIKey of sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is BIQIUZUWJGHUBC-GAZSMLAVSA-M. The full InChI is InChI=1S/C43H72N2O34.Na/c1-10(52)44-19-12(54)3-43(42(67)68,78-34(19)21(56)13(55)4-46)79-36-24(59)16(7-49)72-41(30(36)65)76-33-20(45-11(2)53)38(70-14(5-47)22(33)57)77-35-23(58)15(6-48)71-40(29(35)64)75-32-18(9-51)73-39(28(63)26(32)61)74-31-17(8-50)69-37(66)27(62)25(31)60;/h12-41,46-51,54-66H,3-9H2,1-2H3,(H,44,52)(H,45,53)(H,67,68);/q;+1/p-1/t12-,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+,43+;/m1./s1.
What are the key properties of sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 1183.01 g/mol, XLogP of -18.94, 21 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 172642848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).