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4682-50-2 molecular structure
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(1'S,2S,2'R,7'R,9'R,11'R)-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-11'-yl acetate

ChemBase ID: 129981
Molecular Formular: C17H24O4
Molecular Mass: 292.37006
Monoisotopic Mass: 292.16745925
SMILES and InChIs

SMILES:
CC1=C[C@@H]2[C@](CC1)([C@]1([C@@H](C[C@H]([C@]31CO3)O2)OC(=O)C)C)C
Canonical SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@@]3([C@@]1(C)[C@@]1(C)CCC(=C[C@H]1O2)C)OC3
InChI:
InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17+/m1/s1
InChIKey:
HNEGCRMUYSKRRR-IKIFYQGPSA-N

Cite this record

CBID:129981 http://www.chembase.cn/molecule-129981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2S,2'R,7'R,9'R,11'R)-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-11'-yl acetate
IUPAC Traditional name
trichodermin
Synonyms
Trichodermin
CAS Number
4682-50-2
PubChem SID
162224267
PubChem CID
20806
Wikipedia Title
Trichodermin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.90694  LogD (pH = 7.4) 1.90694 
Log P 1.90694  Molar Refractivity 77.0764 cm3
Polarizability 31.051659 Å3 Polar Surface Area 48.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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