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122590-04-9 molecular structure
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(1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-5'-methyl-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one

ChemBase ID: 306014
Molecular Formular: C21H26N2O4
Molecular Mass: 370.44214
Monoisotopic Mass: 370.18925732
SMILES and InChIs

SMILES:
[C@@]12(CC3C4[C@H](C[C@@H]1OC4)/C(=C/C)/CN3C)C(=O)N(c1c2ccc(c1)O)OC
Canonical SMILES:
CON1c2cc(O)ccc2[C@@]2(C1=O)CC1N(C)C/C(=C\C)/[C@H]3C[C@@H]2OCC13
InChI:
InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+/t14-,15?,18?,19-,21-/m0/s1
InChIKey:
VYZFRSLZSBLYIC-CFRXDJQUSA-N

Cite this record

CBID:306014 http://www.chembase.cn/molecule-306014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-5'-methyl-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one
IUPAC Traditional name
(1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-5'-methyl-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one
Synonyms
11-Hydroxyhumantenine
CAS Number
122590-04-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02702
Data Source Data ID Price
BioBioPha
BBP02702 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.701986  H Acceptors
H Donor LogD (pH = 5.5) -1.5110064 
LogD (pH = 7.4) 0.045680627  Log P 1.067708 
Molar Refractivity 102.075 cm3 Polarizability 39.505432 Å3
Polar Surface Area 62.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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