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19942-04-2 molecular structure
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(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

ChemBase ID: 304870
Molecular Formular: C30H52O3
Molecular Mass: 460.73208
Monoisotopic Mass: 460.39164552
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@@]1(C)O[C@@H](CC1)C(C)(C)O)C)C)C)(C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C
InChI:
InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
InChIKey:
RQBNSDSKUAGBOI-VVGBCXFDSA-N

Cite this record

CBID:304870 http://www.chembase.cn/molecule-304870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol
IUPAC Traditional name
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol
Synonyms
24-Epiocotillol
3-Epicabraleadiol
CAS Number
19942-04-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01194
Data Source Data ID Price
BioBioPha
BBP01194 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.325329  H Acceptors
H Donor LogD (pH = 5.5) 5.861967 
LogD (pH = 7.4) 5.861967  Log P 5.8619676 
Molar Refractivity 134.4809 cm3 Polarizability 54.27637 Å3
Polar Surface Area 49.69 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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