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143120-46-1 molecular structure
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(1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

ChemBase ID: 304821
Molecular Formular: C22H33NO4
Molecular Mass: 375.50172
Monoisotopic Mass: 375.24095854
SMILES and InChIs

SMILES:
C1CCN2[C@@H]3[C@H](C1)[C@H]([C@@H]1[C@H]([C@@H]3C[C@H]2[C@H]2OC(=O)[C@H](C2)C)[C@@H](C(=O)O1)C)CC
Canonical SMILES:
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H]([C@H]2[C@@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C
InChI:
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1
InChIKey:
GYOGHROCTSEKDY-UEIGSNQUSA-N

Cite this record

CBID:304821 http://www.chembase.cn/molecule-304821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
IUPAC Traditional name
(1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
Synonyms
Neotuberostemonine
CAS Number
143120-46-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01117
Data Source Data ID Price
BioBioPha
BBP01117 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.07900462  LogD (pH = 7.4) -0.02013094 
Log P 3.4215841  Molar Refractivity 100.5007 cm3
Polarizability 40.67347 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Cryst. expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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