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CID 51650466

PubChem CID
51650466
Structure
CID 51650466_small.png
Molecular Formula
Status
Non-live
Molecular Weight
423.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51650466.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,5R)-7-[(1S,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

2.1.2 InChI

InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18-,19-,20+,22-/m0/s1

2.1.3 InChIKey

TUZYXOIXSAXUGO-DNSPYLHRSA-M

2.1.4 SMILES

CC[C@H](C)C(=O)O[C@@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@@H](CC(=O)[O-])O)O)O

2.2 Molecular Formula

C23H35O7-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
423.5 g/mol
Property Name
XLogP3
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
423.23827845 g/mol
Property Name
Monoisotopic Mass
Property Value
423.23827845 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
650
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
8
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