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34274-91-4 molecular structure
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(1R,16Z,17R,19S)-3,4,6-trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.01,9.02,7.012,17.014,19]icosa-2,4,6,8-tetraene

ChemBase ID: 305193
Molecular Formular: C23H28N2O5
Molecular Mass: 412.47882
Monoisotopic Mass: 412.19982201
SMILES and InChIs

SMILES:
c1(cc(c2c(c1OC)[C@@]13C(=N2)OCC2[C@H]4C[C@@H]1N(C2C3)C/C/4=C\COC)OC)OC
Canonical SMILES:
COC/C=C/1\CN2C3C4[C@H]1C[C@H]2[C@]1(C3)C(=Nc2c1c(OC)c(OC)cc2OC)OC4
InChI:
InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-15-9-23-18(25)7-13(12)14(15)11-30-22(23)24-20-16(27-2)8-17(28-3)21(29-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14?,15?,18-,23-/m0/s1
InChIKey:
RIMDDIPKIZTBHU-ZWAKIJDKSA-N

Cite this record

CBID:305193 http://www.chembase.cn/molecule-305193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,16Z,17R,19S)-3,4,6-trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.01,9.02,7.012,17.014,19]icosa-2,4,6,8-tetraene
IUPAC Traditional name
(1R,16Z,17R,19S)-3,4,6-trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.01,9.02,7.012,17.014,19]icosa-2,4,6,8-tetraene
Synonyms
Gardneramine
CAS Number
34274-91-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01623
Data Source Data ID Price
BioBioPha
BBP01623 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2215759  LogD (pH = 7.4) 0.5379326 
Log P 1.608849  Molar Refractivity 114.0373 cm3
Polarizability 43.41514 Å3 Polar Surface Area 61.75 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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