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ONO 8809

CAT: 0926-YEA28847-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-YEA28847-03Size:25 mg
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CAS Number
123288-47-1
MDL Number
MFCD00894706
Smiles
C1=C (C (=CC (=C1O) C (=O) O) Br) C#N
Molecular Formula
C30H46BrNO4S
Molecular Weight
596.70 g/mol
Controlled
No

Chemical Information

Ono 8809

structure given in first source

CAS Number123288-47-1
PubChem CID6439150
IUPAC Namedecyl (Z)-6-[(1S,2R,3R,4R)-3-[[(4-bromophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
Molecular FormulaC30H46BrNO4S
Molecular Weight596.7
XLogP9.2
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count19
Heavy Atom Count37
Formal Charge0
Complexity788
SMILES
CCCCCCCCCCOC(=O)CCC/C=C\[C@H]1[C@H]2CC[C@H](C2)[C@H]1CNS(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C30H46BrNO4S/c1-2-3-4-5-6-7-8-12-21-36-30(33)14-11-9-10-13-28-24-15-16-25(22-24)29(28)23-32-37(34,35)27-19-17-26(31)18-20-27/h10,13,17-20,24-25,28-29,32H,2-9,11-12,14-16,21-23H2,1H3/b13-10-/t24-,25+,28-,29+/m0/s1
InChIKey
KLMMNRLRCVRTDN-WHFHORQSSA-N
Chemical Structure
2D Structure
2D structure of Ono 8809
CAS: 123288-47-1
CID: 6439150
Formula: C30H46BrNO4S
MW: 596.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.7
XLogP39.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count19
Exact Mass595.23309
Monoisotopic Mass595.23309
Topological Polar Surface Area80.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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