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CID 44349993

PubChem CID
44349993
Structure
CID 44349993_small.png
Molecular Formula
Status
Non-live
Molecular Weight
462.6 g/mol
Dates
  • Create:
    2009-11-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44349993.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S,3S,7S,8S)-2-[(1S)-1-hydroxyethyl]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

2.1.2 InChI

InChI=1S/C27H42O6/c1-7-27(5,6)26(31)33-25-23(17(4)28)16(3)12-18-9-8-15(2)21(24(18)25)11-10-20-13-19(29)14-22(30)32-20/h8-9,12,15-17,19-21,23-25,28-29H,7,10-11,13-14H2,1-6H3/t15-,16-,17-,19+,20?,21-,23-,24?,25-/m0/s1

2.1.3 InChIKey

UAZAZQMZBSKATJ-XFSZMLQXSA-N

2.1.4 SMILES

Isomeric SMILES
CCC(C)(C)C(=O)O[C@H]1[C@@H]([C@H](C=C2C1[C@H]([C@H](C=C2)C)CCC3C[C@H](CC(=O)O3)O)C)[C@H](C)O

2.2 Molecular Formula

C27H42O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
462.6 g/mol
Property Name
XLogP3
Property Value
4.3
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
8
Property Name
Exact Mass
Property Value
462.29813906 g/mol
Property Name
Monoisotopic Mass
Property Value
462.29813906 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.1A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
783
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
7
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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