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IT-143a

CAT: 0926-IHA48532-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-IHA48532-01Size:5 mg
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CAS Number
183485-32-7
Smiles
CC=C (C) C=C (C) C (C (C) C=C (C) C=C (C) CC (=CCC1=C (C (=O) C (=C (N1) OC) OC) C) C) O
Molecular Formula
C29H43NO4
Molecular Weight
469.7 g/mol
Controlled
No

Chemical Information

IT-143-A

IT-143-A is a diterpenoid.

CAS Number183485-32-7
PubChem CID9869304
IUPAC Name2-[(2E,5E,7E,11E,13E)-10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
Molecular FormulaC29H43NO4
Molecular Weight469.7
XLogP8
Topological Polar Surface Area67.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity970
SMILES
C/C=C(\C)/C=C(\C)/C(C(C)/C=C(\C)/C=C(\C)/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O
InChI
InChI=1S/C29H43NO4/c1-11-18(2)16-22(6)26(31)23(7)17-21(5)15-20(4)14-19(3)12-13-25-24(8)27(32)28(33-9)29(30-25)34-10/h11-12,15-17,23,26,31H,13-14H2,1-10H3,(H,30,32)/b18-11+,19-12+,20-15+,21-17+,22-16+
InChIKey
UIUDUFUTTXCNJT-RJPZUDLQSA-N
Chemical Structure
2D Structure
2D structure of IT-143-A
CAS: 183485-32-7
CID: 9869304
Formula: C29H43NO4
MW: 469.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.7
XLogP38
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass469.31920885
Monoisotopic Mass469.31920885
Topological Polar Surface Area67.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity970
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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