(1S,2R,5S,10R,11S,14S,15S,16S,17S)-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}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-11,16,17-triol

• ChemBase ID: 305915
• Molecular Formular: C42H70O15
• Molecular Mass: 814.9962
• Monoisotopic Mass: 814.47147154
• 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)O)O)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](O)[C@@H](O)[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/C42H70O15/c1-19(43)25-13-15-42(48)26-11-10-23-16-24(12-14-40(23,5)31(26)33(45)38(47)41(25,42)6)55-29-17-27(49-7)35(21(3)52-29)56-30-18-28(50-8)36(22(4)53-30)57-39-34(46)37(51-9)32(44)20(2)54-39/h10,19-22,24-39,43-48H,11-18H2,1-9H3/t19-,20-,21-,22-,24+,25-,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1
• InChIKey: ITPJPPQJMRCTTO-MZBHQFIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14S,15S,16S,17S)-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}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-11,16,17-triol
• IUPAC Traditional name: (1S,2R,5S,10R,11S,14S,15S,16S,17S)-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}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-11,16,17-triol
• Synonyms: Dregeoside Da1

Database IDs

• CAS Number: 98665-65-7

CALCULATED PROPERTIES

• Acid pKa: 12.260412
• H Acceptors: 15
• H Donor: 6
• LogD (pH = 5.5): 1.6236292
• LogD (pH = 7.4): 1.6236233
• Log P: 1.6236293
• Molar Refractivity: 202.8769 cm^3
• Polarizability: 82.892654 Å^3
• Polar Surface Area: 204.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder