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CID 7061329

PubChem CID
7061329
Structure
CID 7061329_small.png
Molecular Formula
Status
Non-live
Molecular Weight
386.6 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7061329.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,8R,9S,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

2.1.2 InChI

InChI=1S/C25H38O3/c1-15-13-22-20-8-7-18-14-19(28-17(3)27)9-11-23(18,4)21(20)10-12-24(22,5)25(15,6)16(2)26/h7,15,19-22H,8-14H2,1-6H3/t15-,19+,20-,21+,22-,23+,24+,25-/m1/s1

2.1.3 InChIKey

CYQDBDOFCYSROZ-CKFOVTHKSA-N

2.1.4 SMILES

C[C@@H]1C[C@@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@@]1(C)C(=O)C)C)C)OC(=O)C

2.2 Molecular Formula

C25H38O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
386.6 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
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
386.28209507 g/mol
Property Name
Monoisotopic Mass
Property Value
386.28209507 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.4 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
723
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

4 Information Sources

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