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CID 51531963

PubChem CID
51531963
Structure
CID 51531963_small.png
Molecular Formula
Status
Non-live
Molecular Weight
503.7 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51531963.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R,4aS,6aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

2.1.2 InChI

InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/p-1/t16-,17+,19-,20-,21+,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1

2.1.3 InChIKey

PRAUVHZJPXOEIF-XVVZVQAKSA-M

2.1.4 SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)[O-]

2.2 Molecular Formula

C30H47O6-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
503.7 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
503.33726421 g/mol
Property Name
Monoisotopic Mass
Property Value
503.33726421 g/mol
Property Name
Topological Polar Surface Area
Property Value
121 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
958
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
13
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