(1S,6S,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: 119249
• Molecular Formular: C34H40O16
• Molecular Mass: 704.6718
• Monoisotopic Mass: 704.2316352
• 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-BNEBEJMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6S,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[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
• IUPAC Traditional name: (1S,6S,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[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
• Synonyms: (2S,6aS,12aS)-8,9-dimethoxy-2-(3-(((2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-((((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)prop-1-en-2-yl)-1,2,12,12a-tetr ahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one

Database IDs

• PubChem SID: 162107456
• PubChem CID: 16394505

CALCULATED PROPERTIES

• Acid pKa: 11.560152
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): -0.87193006
• LogD (pH = 7.4): -0.8719597
• Log P: -0.8719297
• Molar Refractivity: 166.3511 cm^3
• Polarizability: 66.74904 Å^3
• Polar Surface Area: 221.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false