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21887-01-4 molecular structure
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(4bS,8aS,10R)-3,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione

ChemBase ID: 304440
Molecular Formular: C20H28O4
Molecular Mass: 332.43392
Monoisotopic Mass: 332.19875938
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)(C1=C([C@@H](C2)O)C(=O)C(=C(C1=O)O)C(C)C)C)(C)C
Canonical SMILES:
O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C
InChI:
InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12+,20+/m1/s1
InChIKey:
YVSUCPNWDPTGKM-JGRMJRGVSA-N

Cite this record

CBID:304440 http://www.chembase.cn/molecule-304440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4bS,8aS,10R)-3,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione
IUPAC Traditional name
(4bS,8aS,10R)-3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
Synonyms
7-Hydroxyroyleanone
Horminone
CAS Number
21887-01-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00627
Data Source Data ID Price
BioBioPha
BBP00627 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.094117  H Acceptors
H Donor LogD (pH = 5.5) 3.4063811 
LogD (pH = 7.4) 2.1806042  Log P 3.5048587 
Molar Refractivity 94.1282 cm3 Polarizability 36.284588 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
90.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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