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[(1R,2R,6R,10S,11R,15R,17R)-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-3-iodo-5-methoxyphenyl)acetate
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ChemBase ID:
127839
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Molecular Formular:
C37H39IO9
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Molecular Mass:
754.60463
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Monoisotopic Mass:
754.16388083
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SMILES and InChIs
SMILES:
O=C1C(=C[C@@H]2[C@]1(O)CC(=C[C@H]1[C@H]3OC4(Cc5ccccc5)O[C@@]21[C@H](C)C[C@@]3(O4)C(=C)C)COC(=O)Cc1cc(OC)c(O)c(I)c1)C
Canonical 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)cc(c1O)I
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)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36?,37-/m1/s1
InChIKey:
TZUJORCXGLGWDV-RYACRXIZSA-N
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Cite this record
CBID:127839 http://www.chembase.cn/molecule-127839.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(1R,2R,6R,10S,11R,15R,17R)-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-3-iodo-5-methoxyphenyl)acetate
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IUPAC Traditional name
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Synonyms
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5-Iodoresiniferatoxin
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Iodoresiniferatoxin
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.865134
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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6.5176315
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LogD (pH = 7.4)
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6.5032954
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Log P
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6.5178175
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Molar Refractivity
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183.4675 cm3
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Polarizability
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71.45858 Å3
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Polar Surface Area
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120.75 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent