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CID 7213980

PubChem CID
7213980
Structure
CID 7213980_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 7213980.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S)-6-[(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one

2.1.2 InChI

InChI=1S/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,20-,21-,22+,23-,24+,25-,26+/m0/s1

2.1.3 InChIKey

NYJPQNDSCIEILZ-MLRSWRPZSA-N

2.1.4 SMILES

C[C@@H](CCCC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

2.2 Molecular Formula

C26H42O2

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
6.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
386.318480578 g/mol
Property Name
Monoisotopic Mass
Property Value
386.318480578 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.3 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
636
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

CONTENTS