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CID 7330570

PubChem CID
7330570
Structure
CID 7330570_small.png
Molecular Formula
Status
Non-live
Molecular Weight
398.7 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7330570.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,8S,9R,10R,13R,14S,17R)-17-[(Z,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

2.1.2 InChI

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7-/t19-,20-,22+,23+,24-,25+,26-,27+,28-/m1/s1

2.1.3 InChIKey

OILXMJHPFNGGTO-DVEKEAKXSA-N

2.1.4 SMILES

C[C@H](/C=C\[C@@H](C)C(C)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

C28H46O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
398.7 g/mol
Property Name
XLogP3-AA
Property Value
8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
398.354866087 g/mol
Property Name
Monoisotopic Mass
Property Value
398.354866087 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
659
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
9
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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