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CID 69270504

PubChem CID
69270504
Structure
CID 69270504_small.png
Molecular Formula
Status
Non-live
Molecular Weight
421.6 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 69270504.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(4Z,8Z)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

2.1.2 InChI

InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3-,7-5?,16-11-

2.1.3 InChIKey

DDVBPZROPPMBLW-HCKYEJPSSA-N

2.1.4 SMILES

Isomeric SMILES
CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C\C=C1)/C

2.2 Molecular Formula

C22H31NO5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.6 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
421.19229426 g/mol
Property Name
Monoisotopic Mass
Property Value
421.19229426 g/mol
Property Name
Topological Polar Surface Area
Property Value
110A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
703
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
5
Property Name
Defined Bond Stereocenter Count
Property Value
2
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS