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25279-15-6 molecular structure
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(1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

ChemBase ID: 303987
Molecular Formular: C30H50O4
Molecular Mass: 474.7156
Monoisotopic Mass: 474.37091008
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@]1(O[C@H](CC1)C(C)(C)O)C)C)C)C)(C)C
Canonical SMILES:
O[C@@H]1C[C@@H]2[C@@]3(C)CCC(=O)C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C
InChI:
InChI=1S/C30H50O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-21,23-24,31,33H,9-17H2,1-8H3/t18-,19+,20-,21+,23+,24-,27-,28+,29+,30-/m0/s1
InChIKey:
MOCDJPYINJXPKU-BDSQRYQESA-N

Cite this record

CBID:303987 http://www.chembase.cn/molecule-303987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
(1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
Synonyms
12β-Hydroxyocotillone
20S,24R-Epoxydammara-12β,25-diol-3-one
CAS Number
25279-15-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00052
Data Source Data ID Price
BioBioPha
BBP00052 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.224535  H Acceptors
H Donor LogD (pH = 5.5) 5.11673 
LogD (pH = 7.4) 5.11673  Log P 5.11673 
Molar Refractivity 135.2511 cm3 Polarizability 54.340694 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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