(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl (2E)-2-methylbut-2-enoate

• ChemBase ID: 305730
• Molecular Formular: C32H42O8
• Molecular Mass: 554.67108
• Monoisotopic Mass: 554.2879683
• SMILES: C1[C@H]([C@@]2([C@H]3[C@]([C@H]1OC(=O)/C(=C/C)/C)([C@H]([C@]1([C@@H]([C@@H]3OC2)O[C@H]2C1=C([C@@H](C2)c1ccoc1)C)C)CC(=O)OC)C)C)O
• Canonical SMILES: COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O
• InChI: InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1
• InChIKey: MJNRBOGIPLCVIM-LJEOTECVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^2,^9.0^4,^8.0^1^5,^1^8]octadec-7-en-12-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^2,^9.0^4,^8.0^1^5,^1^8]octadec-7-en-12-yl (2E)-2-methylbut-2-enoate
• Synonyms: Desacetylsalannin; Deacetylsalannin

Database IDs

• CAS Number: 1110-56-1

CALCULATED PROPERTIES

• Acid pKa: 14.54099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5167158
• LogD (pH = 7.4): 3.5167158
• Log P: 3.5167158
• Molar Refractivity: 146.9352 cm^3
• Polarizability: 58.209156 Å^3
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder