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164256661 molecular structure
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(1S,6R,13S)-16,17-dimethoxy-6-(3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

ChemBase ID: 200751
Molecular Formular: C34H40O16
Molecular Mass: 704.6718
Monoisotopic Mass: 704.2316352
SMILES and InChIs

SMILES:
c12c(C(=O)[C@H]3c4c(OC[C@H]3O2)cc(c(c4)OC)OC)ccc2c1C[C@@H](O2)C(=C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O
Canonical SMILES:
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19+,23+,24-,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1
InChIKey:
CMQOKNQYLSMKJC-PKOFWXKUSA-N

Cite this record

CBID:200751 http://www.chembase.cn/molecule-200751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,6R,13S)-16,17-dimethoxy-6-(3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
IUPAC Traditional name
(1S,6R,13S)-16,17-dimethoxy-6-(3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
PubChem SID
164256661
PubChem CID
16399703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.560152  H Acceptors 16 
H Donor LogD (pH = 5.5) -0.87193006 
LogD (pH = 7.4) -0.8719597  Log P -0.8719297 
Molar Refractivity 166.3511 cm3 Polarizability 66.74904 Å3
Polar Surface Area 221.52 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

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