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384329-61-7 molecular structure
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(1S,2R,5S,10R,11S,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 2-methylbut-2-enoate

ChemBase ID: 128788
Molecular Formular: C47H74O15
Molecular Mass: 879.08146
Monoisotopic Mass: 878.50277167
SMILES and InChIs

SMILES:
O=C(C)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C(=C/C)/C)C[C@H]1[C@H]2CC=C2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OC)[C@H]5O)C)[C@@H](OC)C4)C)[C@@H](OC)C3)CC[C@]12C
Canonical SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)/C(=C/C)/C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O)C
InChI:
InChI=1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1
InChIKey:
CBMQKMMZBOSHHP-JNUIOYFISA-N

Cite this record

CBID:128788 http://www.chembase.cn/molecule-128788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10R,11S,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 2-methylbut-2-enoate
IUPAC Traditional name
(1S,2R,5S,10R,11S,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 2-methylbut-2-enoate
Synonyms
P57
P57AS3
P57 (glycoside)
CAS Number
384329-61-7
PubChem SID
162223092
PubChem CID
9962786
Chemspider ID
8138385
Wikipedia Title
P57_(glycoside)

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.288877  H Acceptors 14 
H Donor LogD (pH = 5.5) 5.041017 
LogD (pH = 7.4) 5.041012  Log P 5.041017 
Molar Refractivity 224.3941 cm3 Polarizability 90.78591 Å3
Polar Surface Area 187.13 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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