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256445-68-8 molecular structure
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(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

ChemBase ID: 304693
Molecular Formular: C30H52O2
Molecular Mass: 444.73268
Monoisotopic Mass: 444.3967309
SMILES and InChIs

SMILES:
C1[C@@H](CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CC[C@H](C(C)C)CC)C)OC)O
Canonical SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](OC)C=C2[C@]1(C)CC[C@@H](C2)O)C
InChI:
InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3/t20-,21-,23+,24-,25+,26+,27-,28+,29+,30-/m1/s1
InChIKey:
LJJLFLNKMQSUFO-MPQWDPDWSA-N

Cite this record

CBID:304693 http://www.chembase.cn/molecule-304693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
IUPAC Traditional name
(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
Synonyms
Schleicheol 2
CAS Number
256445-68-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00945
Data Source Data ID Price
BioBioPha
BBP00945 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.204233  H Acceptors
H Donor LogD (pH = 5.5) 7.334746 
LogD (pH = 7.4) 7.334746  Log P 7.334746 
Molar Refractivity 135.9558 cm3 Polarizability 54.175774 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

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