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CID 135397978

PubChem CID
135397978
Structure
CID 135397978_small.png
Molecular Formula
Status
Non-live
Molecular Weight
967.0 g/mol
Dates
  • Create:
    2019-01-02

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 135397978.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

2.1.2 InChI

InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-31(56)29(54)25(50)19(13-46)62-38)23(43)6-10-44(17,16-43)67-39-35(64-33-26(51)20(14-47)60-36(58)32(33)57)34(27(52)21(15-48)63-39)65-37-30(55)28(53)24(49)18(12-45)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,41-,42-,43-,44+/m1/s1

2.1.3 InChIKey

AEKOIHHFPRXTAD-CBHMQQJDSA-N

2.1.4 SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H](O[C@H]([C@@H]7O)O)CO)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

2.2 Molecular Formula

C44H70O23

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
967.0 g/mol
Property Name
XLogP3-AA
Property Value
-2.8
Property Name
Hydrogen Bond Donor Count
Property Value
14
Property Name
Hydrogen Bond Acceptor Count
Property Value
23
Property Name
Rotatable Bond Count
Property Value
13
Property Name
Exact Mass
Property Value
966.43078848 g/mol
Property Name
Monoisotopic Mass
Property Value
966.43078848 g/mol
Property Name
Topological Polar Surface Area
Property Value
374 A^2
Property Name
Heavy Atom Count
Property Value
67
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1760
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
26
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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