(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-(acetyloxy)-6-(furan-3-yl)-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)-3-phenylprop-2-enoate

• ChemBase ID: 305321
• Molecular Formular: C38H44O9
• Molecular Mass: 644.75056
• Monoisotopic Mass: 644.29853299
• SMILES: C1[C@H]([C@@]2([C@H]3[C@]([C@H]1OC(=O)/C=C/c1ccccc1)([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)OC(=O)C
• Canonical SMILES: COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)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)OC(=O)C
• InChI: InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1
• InChIKey: JYFHWXOCTSBEPC-CUNMOGCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-(acetyloxy)-6-(furan-3-yl)-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)-3-phenylprop-2-enoate
• IUPAC Traditional name: (1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-(acetyloxy)-6-(furan-3-yl)-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)-3-phenylprop-2-enoate
• Synonyms: Ohchinin acetate

Database IDs

• CAS Number: 67023-81-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.778795
• LogD (pH = 7.4): 4.778795
• Log P: 4.778795
• Molar Refractivity: 171.8246 cm^3
• Polarizability: 68.00856 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder