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84745-95-9 molecular structure
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(1S,2S,5S,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione

ChemBase ID: 304038
Molecular Formular: C20H24O5
Molecular Mass: 344.40156
Monoisotopic Mass: 344.16237387
SMILES and InChIs

SMILES:
C1=CC([C@@H]2[C@@]3(C1=O)[C@H]1[C@]4([C@@]([C@H]2O)(O)OC3)C(=O)C(=C)[C@@H](CC1)C4)(C)C
Canonical SMILES:
C=C1[C@H]2CC[C@@H]3[C@](C1=O)(C2)[C@@]1(O)OC[C@@]23C(=O)C=CC([C@H]2[C@@H]1O)(C)C
InChI:
InChI=1S/C20H24O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11?,12-,14+,16-,18+,19-,20-/m0/s1
InChIKey:
RTIKCEKESDRWAE-GLNVFTMYSA-N

Cite this record

CBID:304038 http://www.chembase.cn/molecule-304038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5S,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione
IUPAC Traditional name
(1S,2S,5S,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione
Synonyms
Rabdosianone I
Eriocalyxin B
CAS Number
84745-95-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00090
Data Source Data ID Price
BioBioPha
BBP00090 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.591174  H Acceptors
H Donor LogD (pH = 5.5) 2.2548132 
LogD (pH = 7.4) 2.2545373  Log P 2.2548168 
Molar Refractivity 90.7098 cm3 Polarizability 35.55555 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Cryst. expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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