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(3aS,4aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
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ChemBase ID:
200434
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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@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCC(CC1)(Cc1ccccc1)O
Canonical SMILES:
O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)Cc1ccccc1)C(O)[C@]1(C(=CCCC1C)C2)C
InChI:
InChI=1S/C27H37NO4/c1-18-7-6-10-20-15-22-23(24(29)26(18,20)2)21(25(30)32-22)17-28-13-11-27(31,12-14-28)16-19-8-4-3-5-9-19/h3-5,8-10,18,21-24,29,31H,6-7,11-17H2,1-2H3/t18?,21?,22-,23-,24?,26-/m1/s1
InChIKey:
MWPMSHAXOHRZSG-OLZIFSCISA-N
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Cite this record
CBID:200434 http://www.chembase.cn/molecule-200434.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aS,4aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
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IUPAC Traditional name
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(3aS,4aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-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
Acid pKa
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14.122708
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.4106606
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LogD (pH = 7.4)
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1.277559
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Log P
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2.6520705
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Molar Refractivity
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125.3662 cm3
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Polarizability
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49.297092 Å3
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Polar Surface Area
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70.0 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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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent