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CID 40478057

PubChem CID
40478057
Structure
CID 40478057_small.png
Molecular Formula
Status
Non-live
Molecular Weight
414.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40478057.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

2.1.2 InChI

InChI=1S/C26H38O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,18-22H,6-15H2,1-4H3/t18-,19-,20+,21+,22-,24-,25-,26+/m0/s1

2.1.3 InChIKey

ZSUHSKYVVTXINZ-JNBZXCSZSA-N

2.1.4 SMILES

CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@]5(CCC(=O)O5)C)C)C

2.2 Molecular Formula

C26H38O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
414.6 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
414.27700969 g/mol
Property Name
Monoisotopic Mass
Property Value
414.27700969 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.6 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
786
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