(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)-3-phenylprop-2-enoate

• ChemBase ID: 305735
• Molecular Formular: C36H42O8
• Molecular Mass: 602.71388
• Monoisotopic Mass: 602.2879683
• 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)O
• 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)O
• InChI: InChI=1S/C36H42O8/c1-20-23(22-13-14-41-18-22)15-24-30(20)36(4)25(16-29(39)40-5)35(3)27(44-28(38)12-11-21-9-7-6-8-10-21)17-26(37)34(2)19-42-31(32(34)35)33(36)43-24/h6-14,18,23-27,31-33,37H,15-17,19H2,1-5H3/b12-11+/t23-,24-,25-,26-,27+,31-,32+,33-,34-,35+,36-/m1/s1
• InChIKey: FCOMMYNXUJVOPV-VSCMBUAFSA-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)-3-phenylprop-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)-3-phenylprop-2-enoate
• Synonyms: Ohchinin

Database IDs

• CAS Number: 67023-80-7

CALCULATED PROPERTIES

• Acid pKa: 14.54099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3376694
• LogD (pH = 7.4): 4.3376694
• Log P: 4.3376694
• Molar Refractivity: 162.6731 cm^3
• Polarizability: 64.167015 Å^3
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder