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582315-55-7 molecular structure
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(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl hexadecanoate

ChemBase ID: 304487
Molecular Formular: C46H80O3
Molecular Mass: 681.1256
Monoisotopic Mass: 680.61074642
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]1[C@](CC2)(CO)CC[C@H]1C(=C)C)C)C)C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)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@@]1([C@@H]2[C@@H](CC1)C(=C)C)CO)C)C
InChI:
InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36+,37-,38+,39-,41+,43-,44+,45+,46+/m0/s1
InChIKey:
NAXJLYBHSMUSAV-JGYMROJHSA-N

Cite this record

CBID:304487 http://www.chembase.cn/molecule-304487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl hexadecanoate
IUPAC Traditional name
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl hexadecanoate
Synonyms
Betulin palmitate
CAS Number
582315-55-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00685
Data Source Data ID Price
BioBioPha
BBP00685 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.849607  H Acceptors
H Donor LogD (pH = 5.5) 13.088329 
LogD (pH = 7.4) 13.088329  Log P 13.088329 
Molar Refractivity 206.2744 cm3 Polarizability 83.00837 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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