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(1R,2R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2,5-dimethoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one
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ChemBase ID:
305324
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Molecular Formular:
C32H50O5
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Molecular Mass:
514.7364
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Monoisotopic Mass:
514.3658247
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SMILES and InChIs
SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H]1C[C@@](O[C@H]1OC)([C@@H]1C(C)(C)O1)OC)C)C)C)(C)C
Canonical SMILES:
CO[C@@H]1O[C@@](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(OC)[C@H]1OC1(C)C
InChI:
InChI=1S/C32H50O5/c1-27(2)23-11-10-22-21(29(23,5)15-14-24(27)33)13-17-30(6)20(12-16-31(22,30)7)19-18-32(35-9,36-25(19)34-8)26-28(3,4)37-26/h10,19-21,23,25-26H,11-18H2,1-9H3/t19-,20-,21-,23-,25+,26-,29+,30-,31+,32+/m0/s1
InChIKey:
JVUGRGHUBITBGR-ICHSNPBQSA-N
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Cite this record
CBID:305324 http://www.chembase.cn/molecule-305324.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2,5-dimethoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one
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IUPAC Traditional name
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(1R,2R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2,5-dimethoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one
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Synonyms
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21,23:24,25-Diepoxy-21,23-
dimethoxytirucall-7-en-3-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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19.911734
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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6.452491
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LogD (pH = 7.4)
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6.452491
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Log P
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6.452491
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Molar Refractivity
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144.6948 cm3
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Polarizability
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57.892498 Å3
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Polar Surface Area
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57.29 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent