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471-95-4 molecular structure
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(2S,5S,7R,11S,13S,14S,15R)-5,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate

ChemBase ID: 126272
Molecular Formular: C26H36O6
Molecular Mass: 444.56044
Monoisotopic Mass: 444.25118887
SMILES and InChIs

SMILES:
CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2([C@H]1c1coc(=O)cc1)C)C)O)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CCC1C2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C
InChI:
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19?,20?,21+,23+,24+,25-,26+/m1/s1
InChIKey:
VOZHMAYHYHEWBW-JNUCAMJOSA-N

Cite this record

CBID:126272 http://www.chembase.cn/molecule-126272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,5S,7R,11S,13S,14S,15R)-5,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate
IUPAC Traditional name
bufotalin
Synonyms
Bufotalin
Bufotalin
CAS Number
471-95-4
PubChem SID
162220611
PubChem CID
10119
CHEMBL
463064
Chemspider ID
16735710
Wikipedia Title
Bufotalin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.073322  H Acceptors
H Donor LogD (pH = 5.5) 2.336328 
LogD (pH = 7.4) 2.336328  Log P 2.336328 
Molar Refractivity 119.1891 cm3 Polarizability 47.28423 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Main Hazard
Toxic expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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