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31282-07-2 molecular structure
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(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate

ChemBase ID: 305687
Molecular Formular: C27H32N2O8
Molecular Mass: 512.55158
Monoisotopic Mass: 512.21586599
SMILES and InChIs

SMILES:
c1ccc2c(c1)[C@@]13C(=N2)[C@H]2N4[C@@H](C1)C([C@@H](C2)/C(=C\C)/[C@H]4O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@H]3OC(=O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2/C(=C/C)/[C@@H]3C[C@@H]4N2[C@@H]2C3[C@H]([C@@]3(C2)C4=Nc2c3cccc2)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1
InChIKey:
OSJPGOJPRNTSHP-ICYIRATMSA-N

Cite this record

CBID:305687 http://www.chembase.cn/molecule-305687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate
IUPAC Traditional name
raucaffricine
Synonyms
Raucaffricine
CAS Number
31282-07-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02264
Data Source Data ID Price
BioBioPha
BBP02264 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.207969  H Acceptors
H Donor LogD (pH = 5.5) 0.5108236 
LogD (pH = 7.4) 0.63522476  Log P 0.6370798 
Molar Refractivity 130.6771 cm3 Polarizability 51.354664 Å3
Polar Surface Area 141.28 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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