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62498-83-3 molecular structure
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(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl acetate

ChemBase ID: 305171
Molecular Formular: C32H50O5
Molecular Mass: 514.7364
Monoisotopic Mass: 514.3658247
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@]3([C@H](C1)O)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O3)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@H](O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C
InChI:
InChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,28-,29+,30-,31-,32+/m0/s1
InChIKey:
SFSFDBPTPLSWRM-KXNUYETHSA-N

Cite this record

CBID:305171 http://www.chembase.cn/molecule-305171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl acetate
IUPAC Traditional name
(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl acetate
Synonyms
3-Acetoxy-12-hydroxyoleanan-28,13-olide
3-O-Acetyloleanderolide
CAS Number
62498-83-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01594
Data Source Data ID Price
BioBioPha
BBP01594 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.93209  H Acceptors
H Donor LogD (pH = 5.5) 5.94976 
LogD (pH = 7.4) 5.9497595  Log P 5.94976 
Molar Refractivity 141.2464 cm3 Polarizability 57.4439 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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