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CID 40469785

PubChem CID
40469785
Structure
CID 40469785_small.png
Molecular Formula
Status
Non-live
Molecular Weight
388.7 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40469785.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26+,27-/m1/s1

2.1.3 InChIKey

QYIXCDOBOSTCEI-VJIDZLRLSA-N

2.1.4 SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

2.2 Molecular Formula

C27H48O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
388.7 g/mol
Property Name
XLogP3-AA
Property Value
9.4
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
5
Property Name
Exact Mass
Property Value
388.370516150 g/mol
Property Name
Monoisotopic Mass
Property Value
388.370516150 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
540
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
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