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CID 7002553

PubChem CID
7002553
Structure
CID 7002553_small.png
Molecular Formula
Status
Non-live
Molecular Weight
414.7 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7002553.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-27,30H,7-9,12-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26-,27-,28-,29+/m0/s1

2.1.3 InChIKey

NEWQKITUJNEGAS-DAWOPCGSSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C29H50O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
414.7 g/mol
Property Name
XLogP3-AA
Property Value
9.5
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
6
Property Name
Exact Mass
Property Value
414.386166214 g/mol
Property Name
Monoisotopic Mass
Property Value
414.386166214 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
622
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
10
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