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335151-55-8 | -Iodoresiniferatoxin
CAS No: 335151-55-8 Catalog No: AG00CNAE MDL No:
Product Description
Catalog Number:
AG00CNAE
Chemical Name:
-Iodoresiniferatoxin
CAS Number:
335151-55-8
Molecular Formula:
C37H39IO9
Molecular Weight:
754.6046
IUPAC Name:
(13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxy-2-iodo-5-methoxyphenyl)acetate
InChI:
InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-24(17-34(42)30(37)11-21(3)32(34)41)19-44-31(40)14-25-13-29(43-5)28(39)15-27(25)38/h6-13,15,22,26,30,33,39,42H,1,14,16-19H2,2-5H3
InChI Key:
IITCVPTZKLXSKQ-UHFFFAOYSA-N
SMILES:
COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(O[C@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)[C@@H](C[C@@]4(O5)C(=C)C)C)Cc2ccccc2)c(cc1O)I
Properties
Complexity:
1370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
754.164g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
754.614g/mol
Monoisotopic Mass:
754.164g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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