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CID 44384583

PubChem CID
44384583
Structure
CID 44384583_small.png
Molecular Formula
Status
Non-live
Molecular Weight
395.4 g/mol
Dates
  • Create:
    2009-11-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44384583.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-furan]-2'-one

2.1.2 InChI

InChI=1S/C23H25NO5/c25-15-4-3-14-11-16-23(27)8-7-21(6-5-17(26)29-21)20-22(23,18(14)19(15)28-20)9-10-24(16)12-13-1-2-13/h3-6,13,16,20,25,27H,1-2,7-12H2/t16?,20?,21?,22-,23?/m0/s1

2.1.3 InChIKey

ZRIPUBOFPUUGEX-ILURHBKOSA-N

2.1.4 SMILES

C1CC1CN2CC[C@]34C5C6(CCC3(C2CC7=C4C(=C(C=C7)O)O5)O)C=CC(=O)O6

2.2 Molecular Formula

C23H25NO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
395.4 g/mol
Property Name
XLogP3
Property Value
0.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
395.17327290 g/mol
Property Name
Monoisotopic Mass
Property Value
395.17327290 g/mol
Property Name
Topological Polar Surface Area
Property Value
79.2 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
796
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
4
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