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(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-decahydronaphthalen-1-one
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ChemBase ID:
126136
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Molecular Formular:
C21H36O5
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Molecular Mass:
368.50754
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Monoisotopic Mass:
368.25627425
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SMILES and InChIs
SMILES:
O=C(CCO)[C@]1([C@H]([C@](O)(C(=O)[C@@H]2[C@@H]1[C@@H](C[C@@](O)(C2)C)C)C)[C@H](C)CC)C
Canonical SMILES:
OCCC(=O)[C@]1(C)[C@H]2[C@H](C)C[C@@](C[C@@H]2C(=O)[C@@]([C@@H]1[C@@H](CC)C)(C)O)(C)O
InChI:
InChI=1S/C21H36O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h12-14,16-17,22,25-26H,7-11H2,1-6H3/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1
InChIKey:
PUZNAAVWFXQUDM-HBKHSIGZSA-N
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Cite this record
CBID:126136 http://www.chembase.cn/molecule-126136.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-decahydronaphthalen-1-one
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.996265
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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2.5554667
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LogD (pH = 7.4)
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2.5554655
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Log P
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2.5554667
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Molar Refractivity
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100.7479 cm3
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Polarizability
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39.970795 Å3
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Polar Surface Area
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94.83 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Melting Point
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103.5-108 °C (218.3-226.4°F)
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent