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164266106 molecular structure
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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

ChemBase ID: 210196
Molecular Formular: C27H37NO8
Molecular Mass: 503.58458
Monoisotopic Mass: 503.25191715
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

Cite this record

CBID:210196 http://www.chembase.cn/molecule-210196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
PubChem SID
164266106
PubChem CID
44713125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44713125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.025155  H Acceptors
H Donor LogD (pH = 5.5) 4.087789 
LogD (pH = 7.4) 4.087789  Log P 4.087789 
Molar Refractivity 127.7488 cm3 Polarizability 51.584187 Å3
Polar Surface Area 101.55 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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