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164258339 molecular structure
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6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

ChemBase ID: 202429
Molecular Formular: C25H29NO5
Molecular Mass: 423.50146
Monoisotopic Mass: 423.20457303
SMILES and InChIs

SMILES:
c12c(c(c(c(=O)o1)CC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(c2C)occ1C
Canonical SMILES:
O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
InChI:
InChI=1S/C25H29NO5/c1-14-13-30-22-16(3)23-19(10-18(14)22)15(2)20(24(28)31-23)11-21(27)26-9-8-25(29)7-5-4-6-17(25)12-26/h10,13,17,29H,4-9,11-12H2,1-3H3/t17-,25-/m0/s1
InChIKey:
RTFWVWDFGTYLEF-GKVSMKOHSA-N

Cite this record

CBID:202429 http://www.chembase.cn/molecule-202429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one
IUPAC Traditional name
6-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-3,5,9-trimethylfuro[3,2-g]chromen-7-one
PubChem SID
164258339
PubChem CID
11875626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11875626 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.281074  H Acceptors
H Donor LogD (pH = 5.5) 3.010332 
LogD (pH = 7.4) 3.010332  Log P 3.0103323 
Molar Refractivity 117.0949 cm3 Polarizability 46.072075 Å3
Polar Surface Area 79.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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