G22AB

CAT: 0926-NKA90258-02Size: 25 gDry Ice: NoHazardous: No

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CAT#:0926-NKA90258-02Size:25 g

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CAS Number

263902-58-5

Smiles

CC (=O) NC1C (C (C (OC1OC2C (C (C (OC2OCC3C (C (C (C (O3) OC4C (OC (C (C4O) NC (=O) C) OC (C (CO) O) C (C (CNC5=CC=CC=C5C (=O) N) NC (=O) C) O) CO) O) OC6C (C (C (C (O6) CO) O) O) OC7C (C (C (C (O7) CO) OC8C (C (C (C (O8) CO) O) O) O) O) NC (=O) C) O) CO) O) O) CO) OC9C (C (C (C (O9) CO) O) O) O) O

Molecular Formula

C69H112N6O46

Molecular Weight

1,761.6 g/mol

Controlled

Chemical Information

2-[[(2S,3R,4S,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]benzamide

CAS Number	263902-58-5
PubChem CID	145710323
IUPAC Name	2-[[(2S,3R,4S,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]benzamide
Molecular Formula	C69H112N6O46
Molecular Weight	1761.6
XLogP	-16.8
Topological Polar Surface Area	825
Hydrogen Bond Donor Count	31
Hydrogen Bond Acceptor Count	47
Rotatable Bond Count	36
Heavy Atom Count	121
Formal Charge	0
Complexity	3240

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CNC5=CC=CC=C5C(=O)N)NC(=O)C)O)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O

InChI

InChI=1S/C69H112N6O46/c1-19(84)72-25(9-71-24-8-6-5-7-23(24)61(70)105)38(89)54(26(88)10-76)115-62-35(73-20(2)85)44(95)57(33(17-83)111-62)118-67-53(104)58(119-69-60(50(101)42(93)30(14-80)110-69)121-64-37(75-22(4)87)46(97)56(32(16-82)113-64)117-66-52(103)48(99)40(91)28(12-78)108-66)43(94)34(114-67)18-106-68-59(49(100)41(92)29(13-79)109-68)120-63-36(74-21(3)86)45(96)55(31(15-81)112-63)116-65-51(102)47(98)39(90)27(11-77)107-65/h5-8,25-60,62-69,71,76-83,88-104H,9-18H2,1-4H3,(H2,70,105)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t25-,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-,51+,52+,53-,54+,55+,56+,57+,58-,59-,60-,62-,63-,64?,65-,66-,67-,68-,69+/m0/s1

InChIKey

AFXGXEQRLORBNN-NRTBXRICSA-N

Chemical Structure

2D Structure

CAS: 263902-58-5

CID: 145710323

Formula: C69H112N6O46

MW: 1761.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1761.6
XLogP3	-16.8
Hydrogen Bond Donor Count	31
Hydrogen Bond Acceptor Count	47
Rotatable Bond Count	36
Exact Mass	1760.6609201
Monoisotopic Mass	1760.6609201
Topological Polar Surface Area	825 Å²
Heavy Atom Count	121
Formal Charge	0
Complexity	3240
Isotope Atom Count	0
Defined Atom Stereocenter Count	43
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

G22AB

Chemical Information

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