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CID 134129657

PubChem CID
134129657
Structure
CID 134129657_small.png
Molecular Formula
Status
Non-live
Molecular Weight
804.9 g/mol
Dates
  • Create:
    2018-06-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 134129657.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,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/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1

2.1.3 InChIKey

UEDUENGHJMELGK-PEKONUEISA-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)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

2.2 Molecular Formula

C38H60O18

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
804.9 g/mol
Property Name
XLogP3-AA
Property Value
-1.2
Property Name
Hydrogen Bond Donor Count
Property Value
11
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
804.37796506 g/mol
Property Name
Monoisotopic Mass
Property Value
804.37796506 g/mol
Property Name
Topological Polar Surface Area
Property Value
295 A^2
Property Name
Heavy Atom Count
Property Value
56
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1450
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
21
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