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CID 91854489

PubChem CID
91854489
Structure
CID 91854489_small.png
Molecular Formula
Status
Non-live
Molecular Weight
1638.4 g/mol
Dates
  • Create:
    2015-09-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 91854489.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4R,5R,6R)-5-[4-[4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-[2-[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(1,2-dihydroxyethyl)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C59H99NO51/c60-19-23(76)42(104-52-31(84)24(77)20(73)15(5-64)96-52)18(8-67)99-50(19)105-43-29(82)34(87)55(109-47(43)49(90)91)106-44-35(88)38(14(72)9-95-51-30(83)27(80)28(81)37(100-51)11(69)2-61)101-57(48(44)110-54-33(86)26(79)22(75)17(7-66)98-54)107-45-36(89)56(102-39-10(68)1-59(94,58(92)93)111-41(39)13(71)4-63)103-40(12(70)3-62)46(45)108-53-32(85)25(78)21(74)16(6-65)97-53/h10-48,50-57,61-89,94H,1-9,60H2,(H,90,91)(H,92,93)/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-,42-,43-,44?,45?,46?,47+,48?,50-,51?,52+,53+,54+,55+,56?,57?,59-/m1/s1

2.1.3 InChIKey

XNLCOVSONUEKOO-PHYMKVDRSA-N

2.1.4 SMILES

C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)OC2C(C(C(C(O2)C(CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC4C(C(C(C(O4)C(COC5C(C(C(C(O5)C(CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O[C@@H]7[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)N)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O

2.2 Molecular Formula

C59H99NO51

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1638.4 g/mol
Property Name
XLogP3-AA
Property Value
-21.9
Property Name
Hydrogen Bond Donor Count
Property Value
33
Property Name
Hydrogen Bond Acceptor Count
Property Value
52
Property Name
Rotatable Bond Count
Property Value
30
Property Name
Exact Mass
Property Value
1637.5183977 g/mol
Property Name
Monoisotopic Mass
Property Value
1637.5183977 g/mol
Property Name
Topological Polar Surface Area
Property Value
864 A^2
Property Name
Heavy Atom Count
Property Value
111
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
2900
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
30
Property Name
Undefined Atom Stereocenter Count
Property Value
18
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS