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561-20-6 molecular structure
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2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid

ChemBase ID: 126308
Molecular Formular: C21H21N3O7
Molecular Mass: 427.40734
Monoisotopic Mass: 427.13795003
SMILES and InChIs

SMILES:
[O-][N+](=O)C1=C2C(=CC(=O)C1=O)[C@]13[C@@H](N2)[C@H]2[C@@H]4C(=CCO[C@H]2CC(=O)O)CN(CC1)[C@H]3C4
Canonical SMILES:
OC(=O)C[C@@H]1OCC=C2[C@H]3[C@@H]1[C@@H]1NC4=C([N+](=O)[O-])C(=O)C(=O)C=C4[C@@]41[C@H](C3)N(C2)CC4
InChI:
InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1
InChIKey:
IVEMPCACOMNRGI-OFDJEBHLSA-N

Cite this record

CBID:126308 http://www.chembase.cn/molecule-126308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid
IUPAC Traditional name
cacotheline
Synonyms
2,3-Dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid
Cacotheline
CAS Number
561-20-6
PubChem SID
162220647
PubChem CID
6841
68413
Chemspider ID
61696
Wikipedia Title
Cacotheline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6146743  H Acceptors
H Donor LogD (pH = 5.5) -3.4338396 
LogD (pH = 7.4) -3.4438207  Log P -3.4310694 
Molar Refractivity 108.1524 cm3 Polarizability 40.42091 Å3
Polar Surface Area 141.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow crystals expand Show data source
Flash Point
374.6 °C expand Show data source
Density
1.62 g/cm3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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