(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,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}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl (2E)-2-methylbut-2-enoate

• ChemBase ID: 305744
• Molecular Formular: C42H64O14
• Molecular Mass: 792.94916
• Monoisotopic Mass: 792.42960673
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@]([C@@H]([C@H]1OC(=O)/C(=C/C)/C)OC(=O)C)([C@@H](CC2)C(=O)C)C)O3)C)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
• Canonical SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C
• InChI: InChI=1S/C42H64O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h11,22-23,25-36,38,45-46H,12-19H2,1-10H3/b20-11+/t22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1
• InChIKey: OHDJGUWKOIBIKY-SGFNNURDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,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}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-9-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,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}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-9-yl (2E)-2-methylbut-2-enoate
• Synonyms: Tenacissimoside A; Tenacissoside G

Database IDs

• CAS Number: 191729-43-8

CALCULATED PROPERTIES

• Acid pKa: 12.29617
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 4.1928477
• LogD (pH = 7.4): 4.192842
• Log P: 4.1928477
• Molar Refractivity: 197.7122 cm^3
• Polarizability: 80.60942 Å^3
• Polar Surface Area: 178.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder