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10391-09-0 molecular structure
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(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

ChemBase ID: 305287
Molecular Formular: C20H26O6
Molecular Mass: 362.41684
Monoisotopic Mass: 362.17293855
SMILES and InChIs

SMILES:
C1CC([C@@H]2[C@]3([C@H]1OC(=O)[C@]14[C@H]3[C@@H](C[C@@H](C1)C(=C)C4=O)O)CO[C@H]2O)(C)C
Canonical SMILES:
C=C1[C@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O
InChI:
InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10?,11-,12+,13-,14-,16-,19+,20+/m1/s1
InChIKey:
WZYJEEIAFBHYJS-KYEBMASSSA-N

Cite this record

CBID:305287 http://www.chembase.cn/molecule-305287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
IUPAC Traditional name
(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Synonyms
Nodosin
CAS Number
10391-09-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01738
Data Source Data ID Price
BioBioPha
BBP01738 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.145317  H Acceptors
H Donor LogD (pH = 5.5) 1.2847357 
LogD (pH = 7.4) 1.2847279  Log P 1.2847358 
Molar Refractivity 90.728 cm3 Polarizability 36.530647 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder 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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