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(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4,7-trione
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ChemBase ID:
304906
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Molecular Formular:
C20H26O4
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Molecular Mass:
330.41804
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Monoisotopic Mass:
330.18310931
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SMILES and InChIs
SMILES:
C1C(=O)[C@@]([C@H]2[C@](C1)(C1=C(CC2)C(=O)C(=CC1=O)C(C)C)C)(CO)C
Canonical SMILES:
OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CCC1=C2C(=O)C=C(C1=O)C(C)C)C
InChI:
InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
InChIKey:
RYYRZMIBKOKIRO-UIAACRFSSA-N
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Cite this record
CBID:304906 http://www.chembase.cn/molecule-304906.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4,7-trione
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IUPAC Traditional name
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(4bS,8S,8aR)-8-(hydroxymethyl)-2-isopropyl-4b,8-dimethyl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
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Synonyms
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19-Hydroxy-8,12-abietadiene-3,11,14-trione
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Triptoquinone B
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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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14.954356
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.306273
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LogD (pH = 7.4)
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3.306273
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Log P
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3.306273
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Molar Refractivity
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93.1132 cm3
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Polarizability
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35.73965 Å3
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Polar Surface Area
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71.44 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
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent