(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid

C62H96N4O49 — CID 91860349

IUPAC(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
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](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H]5CO)O[C@@H]4C(=O)O)O[C@@H]3CO)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)C(O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C62H96N4O49/c1-11(73)63-21-27(79)25(77)15(5-67)100-55(21)108-43-32(84)36(88)60(113-47(43)51(91)92)105-40-18(8-70)102-57(23(29(40)81)65-13(3)75)110-45-34(86)38(90)62(115-49(45)53(95)96)107-42-20(10-72)103-58(24(30(42)82)66-14(4)76)111-46-33(85)37(89)61(114-50(46)54(97)98)106-41-19(9-71)101-56(22(28(41)80)64-12(2)74)109-44-31(83)35(87)59(112-48(44)52(93)94)104-39-17(7-69)99-16(6-68)26(39)78/h15-50,55-62,67-72,77-90H,5-10H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,91,92)(H,93,94)(H,95,96)(H,97,98)/t15-,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-,42-,43+,44+,45+,46+,47+,48+,49+,50+,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
InChIKeyTWOJGHCIRXGOLX-ACWAODJASA-N
MW1681.43 g/mol
LogP-19.00
Rot. Bonds30

About (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 91860349) has the molecular formula C62H96N4O49 and a molecular weight of 1681.43 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
PubChem CID91860349
Molecular FormulaC62H96N4O49
Molecular Weight1681.43 g/mol
Exact Mass1680.51
IUPAC Name(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
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](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H]5CO)O[C@@H]4C(=O)O)O[C@@H]3CO)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)C(O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C62H96N4O49/c1-11(73)63-21-27(79)25(77)15(5-67)100-55(21)108-43-32(84)36(88)60(113-47(43)51(91)92)105-40-18(8-70)102-57(23(29(40)81)65-13(3)75)110-45-34(86)38(90)62(115-49(45)53(95)96)107-42-20(10-72)103-58(24(30(42)82)66-14(4)76)111-46-33(85)37(89)61(114-50(46)54(97)98)106-41-19(9-71)101-56(22(28(41)80)64-12(2)74)109-44-31(83)35(87)59(112-48(44)52(93)94)104-39-17(7-69)99-16(6-68)26(39)78/h15-50,55-62,67-72,77-90H,5-10H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,91,92)(H,93,94)(H,95,96)(H,97,98)/t15-,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-,42-,43+,44+,45+,46+,47+,48+,49+,50+,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
InChIKeyTWOJGHCIRXGOLX-ACWAODJASA-N
XLogP-19.00
TPSA827.11 Ų
H-Bond Donors28
H-Bond Acceptors45
Rotatable Bonds30
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.43
LogP ≤ 5-19.00
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1045

Analyze (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91862360
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618365
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91852996
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171122664
(2S,3R,4R,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91859348
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91860615
N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 122596621
(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91850719
(2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156615869
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91861075
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91847006
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 176512405

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid (CID 91860349) is (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid 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](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H]5CO)O[C@@H]4C(=O)O)O[C@@H]3CO)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)C(O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?
The InChIKey is TWOJGHCIRXGOLX-ACWAODJASA-N. The full InChI is InChI=1S/C62H96N4O49/c1-11(73)63-21-27(79)25(77)15(5-67)100-55(21)108-43-32(84)36(88)60(113-47(43)51(91)92)105-40-18(8-70)102-57(23(29(40)81)65-13(3)75)110-45-34(86)38(90)62(115-49(45)53(95)96)107-42-20(10-72)103-58(24(30(42)82)66-14(4)76)111-46-33(85)37(89)61(114-50(46)54(97)98)106-41-19(9-71)101-56(22(28(41)80)64-12(2)74)109-44-31(83)35(87)59(112-48(44)52(93)94)104-39-17(7-69)99-16(6-68)26(39)78/h15-50,55-62,67-72,77-90H,5-10H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,91,92)(H,93,94)(H,95,96)(H,97,98)/t15-,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-,42-,43+,44+,45+,46+,47+,48+,49+,50+,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1681.43 g/mol, XLogP of -19.00, 30 rotatable bonds, 28 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91860349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).