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(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
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ChemBase ID:
305110
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Molecular Formular:
C32H52O4
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Molecular Mass:
500.75288
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Monoisotopic Mass:
500.38656014
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SMILES and InChIs
SMILES:
C1[C@@H](C([C@]23[C@@H](C1)[C@]1([C@@H](C=C2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)C/C=C/C(C)(C)OC)C)C)C(O3)OC)(C)C)O
Canonical SMILES:
COC1O[C@@]23[C@H]([C@]41CC[C@]1([C@@]([C@@H]4C=C2)(C)CC[C@@H]1[C@@H](C/C=C/C(OC)(C)C)C)C)CC[C@@H](C3(C)C)O
InChI:
InChI=1S/C32H52O4/c1-21(11-10-16-27(2,3)35-9)22-14-17-30(7)23-15-18-32-24(12-13-25(33)28(32,4)5)31(23,26(34-8)36-32)20-19-29(22,30)6/h10,15-16,18,21-26,33H,11-14,17,19-20H2,1-9H3/b16-10+/t21-,22-,23+,24+,25+,26?,29-,30+,31+,32-/m1/s1
InChIKey:
PCHCXXYKHCXPSQ-OXMABUMMSA-N
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Cite this record
CBID:305110 http://www.chembase.cn/molecule-305110.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
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IUPAC Traditional name
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(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
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Synonyms
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5,19-Epoxy-19,25-
dimethoxycucurbita-6,23-dien-3-ol
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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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14.621063
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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6.3999615
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LogD (pH = 7.4)
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6.3999615
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Log P
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6.3999615
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Molar Refractivity
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147.1206 cm3
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Polarizability
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58.23979 Å3
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Polar Surface Area
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47.92 Å2
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Rotatable Bonds
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6
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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