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NMI 8739 500mg

CAT: 0628-A12334-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A12334-500Size:500 mg
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CAS Number
129024-87-9

Chemical Information

Nmi 8739

structure given in first source; RN given refers to all-cis isomer

CAS Number129024-87-9
PubChem CID6443994
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docosa-4,7,10,13,16,19-hexaenamide
Molecular FormulaC30H41NO3
Molecular Weight463.7
XLogP5.7
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count17
Heavy Atom Count34
Formal Charge0
Complexity687
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C30H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,26,32-33H,2,5,8,11,14,17,20-21,24-25H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey
HXJMZRVSTICUKC-KUBAVDMBSA-N
Chemical Structure
2D Structure
2D structure of Nmi 8739
CAS: 129024-87-9
CID: 6443994
Formula: C30H41NO3
MW: 463.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.7
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count17
Exact Mass463.30864417
Monoisotopic Mass463.30864417
Topological Polar Surface Area69.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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