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142937-50-6 molecular structure
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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

ChemBase ID: 304906
Molecular Formular: C20H26O4
Molecular Mass: 330.41804
Monoisotopic Mass: 330.18310931
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

Cite this record

CBID:304906 http://www.chembase.cn/molecule-304906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(4bS,8S,8aR)-8-(hydroxymethyl)-2-isopropyl-4b,8-dimethyl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
Synonyms
19-Hydroxy-8,12-abietadiene-3,11,14-trione
Triptoquinone B
CAS Number
142937-50-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01249
Data Source Data ID Price
BioBioPha
BBP01249 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.954356  H Acceptors
H Donor LogD (pH = 5.5) 3.306273 
LogD (pH = 7.4) 3.306273  Log P 3.306273 
Molar Refractivity 93.1132 cm3 Polarizability 35.73965 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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