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480-78-4 molecular structure
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(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione

ChemBase ID: 54832
Molecular Formular: C18H27NO5
Molecular Mass: 337.41068
Monoisotopic Mass: 337.18892297
SMILES and InChIs

SMILES:
[C@H]12N3CC[C@H]1OC(=O)/C(=C\C)/C[C@@H]([C@](C(=O)OC[C@H]2CC3)(O)C)C
Canonical SMILES:
C/C=C\1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2
InChI:
InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14+,15+,18+/m0/s1
InChIKey:
BTHCJHQOYFUIMG-BQSAVQNUSA-N

Cite this record

CBID:54832 http://www.chembase.cn/molecule-54832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione
IUPAC Traditional name
(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione
Synonyms
12-Hydroxy-1,2-dihydrosenecionan-11,16-dione
CAS Number
480-78-4
MDL Number
MFCD01699075
PubChem SID
162059595
PubChem CID
20055003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 20055003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.37249  H Acceptors
H Donor LogD (pH = 5.5) -1.4944031 
LogD (pH = 7.4) 0.103853315  Log P 1.7012302 
Molar Refractivity 88.8428 cm3 Polarizability 35.17011 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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