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509-15-9 molecular structure
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(1'R,2'S,3S,6'S,8'R)-2'-ethenyl-4'-methyl-1,2-dihydro-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.02,6.05,11]dodecane]-2-one

ChemBase ID: 127540
Molecular Formular: C20H22N2O2
Molecular Mass: 322.40088
Monoisotopic Mass: 322.16812795
SMILES and InChIs

SMILES:
CN1C2C3CO[C@H]4[C@]5([C@@H]2[C@@]([C@@H]3C4)(C=C)C1)c1ccccc1NC5=O
Canonical SMILES:
C=C[C@]12CN(C3[C@@H]2[C@]2([C@H]4C[C@@H]1C3CO4)C(=O)Nc1c2cccc1)C
InChI:
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13-,15-,16?,17+,19+,20+/m1/s1
InChIKey:
NFYYATWFXNPTRM-WKRGLROPSA-N

Cite this record

CBID:127540 http://www.chembase.cn/molecule-127540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2'S,3S,6'S,8'R)-2'-ethenyl-4'-methyl-1,2-dihydro-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
IUPAC Traditional name
(1'R,2'S,3S,6'S,8'R)-2'-ethenyl-4'-methyl-1H-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
Synonyms
Gelsemine
CAS Number
509-15-9
PubChem SID
162221859
PubChem CID
71308207
279057
Wikipedia Title
Gelsemine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.101784  H Acceptors
H Donor LogD (pH = 5.5) -2.0188797 
LogD (pH = 7.4) -0.94488364  Log P 1.4175211 
Molar Refractivity 92.7646 cm3 Polarizability 35.634853 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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