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(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate
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ChemBase ID:
210196
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Molecular Formular:
C27H37NO8
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Molecular Mass:
503.58458
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Monoisotopic Mass:
503.25191715
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SMILES and InChIs
SMILES:
C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)NCc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChI:
InChI=1S/C27H37NO8/c1-16-5-10-21-17(2)24(33-25-27(21)20(16)13-14-26(3,34-25)35-36-27)32-23(30)12-11-22(29)28-15-18-6-8-19(31-4)9-7-18/h6-9,16-17,20-21,24-25H,5,10-15H2,1-4H3,(H,28,29)/t16-,17-,20+,21+,24-,25-,26+,27?/m1/s1
InChIKey:
OOCRVWRTISBOQE-HVRKSRNYSA-N
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Cite this record
CBID:210196 http://www.chembase.cn/molecule-210196.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate
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IUPAC Traditional name
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(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate
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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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15.025155
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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4.087789
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LogD (pH = 7.4)
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4.087789
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Log P
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4.087789
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Molar Refractivity
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127.7488 cm3
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Polarizability
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51.584187 Å3
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Polar Surface Area
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101.55 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent