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(1S,2R,5S,10R,11S,14S,15S,16S,17S)-17-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,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-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 3-methylbutanoate
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ChemBase ID:
305839
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Molecular Formular:
C49H80O17
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Molecular Mass:
941.1493
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Monoisotopic Mass:
940.5395511
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SMILES and InChIs
SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)[C@@H]([C@H]([C@]1([C@@]3(CC[C@@H]1[C@@H](C)O)O)C)OC(=O)CC(C)C)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)OC)O)C)C)C
Canonical SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)CC(C)C)[C@]3([C@]4(O)CC[C@@H]3[C@H](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/C49H80O17/c1-23(2)19-35(52)64-45-43(62-28(7)51)38-32(49(55)18-16-31(24(3)50)48(45,49)9)14-13-29-20-30(15-17-47(29,38)8)63-36-21-33(56-10)41(26(5)59-36)65-37-22-34(57-11)42(27(6)60-37)66-46-40(54)44(58-12)39(53)25(4)61-46/h13,23-27,30-34,36-46,50,53-55H,14-22H2,1-12H3/t24-,25-,26-,27-,30+,31-,32-,33+,34+,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,49+/m1/s1
InChIKey:
LLIYLAIGJSAESV-DTLISDEOSA-N
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Cite this record
CBID:305839 http://www.chembase.cn/molecule-305839.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,10R,11S,14S,15S,16S,17S)-17-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,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-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 3-methylbutanoate
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IUPAC Traditional name
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(1S,2R,5S,10R,11S,14S,15S,16S,17S)-17-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,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-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 3-methylbutanoate
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Lipinski's Rule of Five
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false
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Acid pKa
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12.288442
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H Acceptors
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15
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H Donor
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4
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LogD (pH = 5.5)
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3.9380035
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LogD (pH = 7.4)
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3.937998
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Log P
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3.9380038
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Molar Refractivity
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234.9564 cm3
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Polarizability
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96.08587 Å3
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Polar Surface Area
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216.59 Å2
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Rotatable Bonds
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16
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent