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(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
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ChemBase ID:
188313
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Molecular Formular:
C27H41NO2
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Molecular Mass:
411.61994
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Monoisotopic Mass:
411.31372956
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SMILES and InChIs
SMILES:
C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC(C1C2C3CC(C2)CC1CC3)C
Canonical SMILES:
CC(C1C2CCC3C1CC(C2)C3)NCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
InChI:
InChI=1S/C27H41NO2/c1-15-5-4-8-27(3)13-24-21(12-23(15)27)22(26(29)30-24)14-28-16(2)25-19-7-6-18-9-17(10-19)11-20(18)25/h16-25,28H,1,4-14H2,2-3H3/t16?,17?,18?,19?,20?,21-,22?,23?,24-,25?,27-/m1/s1
InChIKey:
FFBZDXFXMPXMPT-REMQZQDNSA-N
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Cite this record
CBID:188313 http://www.chembase.cn/molecule-188313.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
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IUPAC Traditional name
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(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-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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2
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H Donor
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1
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LogD (pH = 5.5)
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1.7789849
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LogD (pH = 7.4)
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2.1732776
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Log P
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5.012731
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Molar Refractivity
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119.3546 cm3
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Polarizability
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48.144142 Å3
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Polar Surface Area
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38.33 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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false
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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