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61671-56-5 molecular structure
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(1S,2R,10R,11S,14S,15S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-diene-5,16-dione

ChemBase ID: 305432
Molecular Formular: C21H28O4
Molecular Mass: 344.44462
Monoisotopic Mass: 344.19875938
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C=C2)[C@H]2[C@](C(=O)C1)([C@H](CC2)[C@H](O)CO)C)C
Canonical SMILES:
OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)O
InChI:
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1
InChIKey:
NCBLKWGLSQARQJ-BJSXQCTJSA-N

Cite this record

CBID:305432 http://www.chembase.cn/molecule-305432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14S,15S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-diene-5,16-dione
IUPAC Traditional name
(1S,2R,10R,11S,14S,15S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-diene-5,16-dione
Synonyms
Neridienone B
CAS Number
61671-56-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01923
Data Source Data ID Price
BioBioPha
BBP01923 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.033814  H Acceptors
H Donor LogD (pH = 5.5) 1.8649886 
LogD (pH = 7.4) 1.8649886  Log P 1.8649886 
Molar Refractivity 97.0869 cm3 Polarizability 37.39907 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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