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(1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl butanoate
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ChemBase ID:
210109
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Molecular Formular:
C28H40O5
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Molecular Mass:
456.6142
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Monoisotopic Mass:
456.28757438
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SMILES and InChIs
SMILES:
C12=C[C@H](OC(=O)CCC)CC[C@@]1([C@@H]1[C@@H](C=C2C)[C@H]2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
Canonical SMILES:
CCCC(=O)O[C@@H]1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C
InChI:
InChI=1S/C28H40O5/c1-7-8-25(31)32-20-9-12-26(5)22-10-13-27(6)23(21(22)15-17(2)24(26)16-20)11-14-28(27,18(3)29)33-19(4)30/h15-16,20-23H,7-14H2,1-6H3/t20-,21-,22+,23+,26-,27+,28+/m1/s1
InChIKey:
VWKIFEBMJRFARL-CXEOFENMSA-N
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Cite this record
CBID:210109 http://www.chembase.cn/molecule-210109.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl butanoate
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IUPAC Traditional name
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(1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl butanoate
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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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17.829681
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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4.898636
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LogD (pH = 7.4)
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4.898636
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Log P
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4.898636
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Molar Refractivity
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127.9322 cm3
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Polarizability
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50.504803 Å3
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Polar Surface Area
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69.67 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent