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(3aR,4aS,8aR,9aR)-3-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
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ChemBase ID:
182451
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Molecular Formular:
C27H37NO4
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Molecular Mass:
439.58698
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Monoisotopic Mass:
439.27225867
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SMILES and InChIs
SMILES:
C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
Canonical SMILES:
COc1cc2c(cc1OC)CCN([C@H]2C)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
InChI:
InChI=1S/C27H37NO4/c1-16-7-6-9-27(3)14-25-20(12-22(16)27)21(26(29)32-25)15-28-10-8-18-11-23(30-4)24(31-5)13-19(18)17(28)2/h11,13,17,20-22,25H,1,6-10,12,14-15H2,2-5H3/t17-,20+,21?,22-,25+,27+/m0/s1
InChIKey:
RTGZNAKHJPYKJA-NDKDIGDFSA-N
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Cite this record
CBID:182451 http://www.chembase.cn/molecule-182451.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,4aS,8aR,9aR)-3-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
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IUPAC Traditional name
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(3aR,4aS,8aR,9aR)-3-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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1.7062726
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LogD (pH = 7.4)
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3.4697344
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Log P
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4.50989
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Molar Refractivity
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125.1629 cm3
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Polarizability
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49.406467 Å3
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Polar Surface Area
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48.0 Å2
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Rotatable Bonds
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4
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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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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent