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Hericene D

CAT: 0931-TN8536-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8536-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1343477-87-1
Bioactivity
Hericene D is a natural product that can be used in related research in the field of life sciences. Its product number is TN8536.
Smiles
C(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C1=C(C=O)C(O)=C(C/C=C(/CCC=C(C)C)\C)C(OC)=C1
Molecular Formula
C37H56O5
Molecular Weight
580.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Number1343477-87-1
PubChem CID50925564
IUPAC Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Molecular FormulaC37H56O5
Molecular Weight580.8
XLogP11.8
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count24
Heavy Atom Count42
Formal Charge0
Complexity835
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CCC=C(C)C)OC
InChI
InChI=1S/C37H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h10-11,13-14,22,25,27-28,40H,6-9,12,15-21,23-24,26,29H2,1-5H3/b11-10-,14-13-,31-25+
InChIKey
OYZPXBCRQKRSMZ-MZBWENGISA-N
Chemical Structure
2D Structure
2D structure of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CAS: 1343477-87-1
CID: 50925564
Formula: C37H56O5
MW: 580.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.8
XLogP311.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count24
Exact Mass580.41277488
Monoisotopic Mass580.41277488
Topological Polar Surface Area72.8 Ų
Heavy Atom Count42
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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