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269739-78-8 molecular structure
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(2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide

ChemBase ID: 306379
Molecular Formular: C36H42N2O9
Molecular Mass: 646.72668
Monoisotopic Mass: 646.28903093
SMILES and InChIs

SMILES:
c1c(cc2c(c1OC)[C@]1([C@@H]([C@](O2)(c2ccc(cc2)OC)[C@@H]([C@H]1C(=O)N1[C@@H](CCC1)NC(=O)[C@](CC)(C)O)c1ccccc1)O)O)OC
Canonical SMILES:
COc1cc(OC)c2c(c1)O[C@@]1([C@H]([C@@]2(O)[C@@H]([C@H]1c1ccccc1)C(=O)N1CCC[C@H]1NC(=O)[C@@](CC)(O)C)O)c1ccc(cc1)OC
InChI:
InChI=1S/C36H42N2O9/c1-6-34(2,42)33(41)37-27-13-10-18-38(27)31(39)30-28(21-11-8-7-9-12-21)36(22-14-16-23(44-3)17-15-22)32(40)35(30,43)29-25(46-5)19-24(45-4)20-26(29)47-36/h7-9,11-12,14-17,19-20,27-28,30,32,40,42-43H,6,10,13,18H2,1-5H3,(H,37,41)/t27-,28+,30-,32-,34+,35-,36-/m0/s1
InChIKey:
AISWAKZPXBFYDF-JUHBSAHWSA-N

Cite this record

CBID:306379 http://www.chembase.cn/molecule-306379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
IUPAC Traditional name
(2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
Synonyms
Aglaxiflorin D
CAS Number
269739-78-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03212
Data Source Data ID Price
BioBioPha
BBP03212 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.721756  H Acceptors
H Donor LogD (pH = 5.5) 2.6201727 
LogD (pH = 7.4) 2.6201534  Log P 2.620173 
Molar Refractivity 171.4775 cm3 Polarizability 67.49207 Å3
Polar Surface Area 147.02 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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