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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
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ChemBase ID:
202429
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Molecular Formular:
C25H29NO5
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Molecular Mass:
423.50146
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Monoisotopic Mass:
423.20457303
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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
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Cite this record
CBID:202429 http://www.chembase.cn/molecule-202429.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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6-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-3,5,9-trimethylfuro[3,2-g]chromen-7-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.281074
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.010332
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LogD (pH = 7.4)
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3.010332
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Log P
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3.0103323
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Molar Refractivity
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117.0949 cm3
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Polarizability
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46.072075 Å3
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Polar Surface Area
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79.98 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent