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CID 74933758

PubChem CID
74933758
Structure
CID 74933758_small.png
Molecular Formula
Status
Non-live
Molecular Weight
402.7 g/mol
Dates
  • Create:
    2014-07-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 74933758.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol

2.1.2 InChI

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,23-25,28-29H,6-16H2,1-5H3

2.1.3 InChIKey

VEMUQVCEZWKJCR-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CCCC(C)C1CC(C2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C)O

2.2 Molecular Formula

C27H46O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
402.7 g/mol
Property Name
XLogP3-AA
Property Value
6.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
402.349780706 g/mol
Property Name
Monoisotopic Mass
Property Value
402.349780706 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.5 A^2
Property Name
Heavy Atom Count
Property Value
29
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
0
Property Name
Undefined Atom Stereocenter Count
Property Value
8
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