2-[(1S,9R,13R,21S)-7,17-bis(acetyloxy)-1-[2,4-bis(acetyloxy)phenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,10,14(19),15,17-heptaen-5-yl]-1-benzofuran-6-yl acetate

• ChemBase ID: 306316
• Molecular Formular: C44H36O13
• Molecular Mass: 772.74884
• Monoisotopic Mass: 772.21559121
• SMILES: c12c([C@H]3[C@H]4[C@@](O1)(Oc1c([C@@H]4CC(=C3)C)ccc(c1)OC(=O)C)c1c(cc(cc1)OC(=O)C)OC(=O)C)c(cc(c2)c1oc2cc(ccc2c1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(c(c1)OC(=O)C)[C@]12Oc3cc(cc(c3[C@H]3[C@@H]2[C@H](c2c(O1)cc(cc2)OC(=O)C)CC(=C3)C)OC(=O)C)c1oc2c(c1)ccc(c2)OC(=O)C
• InChI: InChI=1S/C44H36O13/c1-21-13-33-32-11-9-30(51-23(3)46)19-38(32)56-44(35-12-10-31(52-24(4)47)20-39(35)53-25(5)48)43(33)34(14-21)42-40(54-26(6)49)16-28(17-41(42)57-44)36-15-27-7-8-29(50-22(2)45)18-37(27)55-36/h7-12,14-20,33-34,43H,13H2,1-6H3/t33-,34-,43-,44+/m0/s1
• InChIKey: PZJAGFOPTXHQNJ-RHQMSCEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,9R,13R,21S)-7,17-bis(acetyloxy)-1-[2,4-bis(acetyloxy)phenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.0^3,^8.0^9,^2^1.0^1^4,^1^9]henicosa-3(8),4,6,10,14(19),15,17-heptaen-5-yl]-1-benzofuran-6-yl acetate
• IUPAC Traditional name: 2-[(1S,9R,13R,21S)-7,17-bis(acetyloxy)-1-[2,4-bis(acetyloxy)phenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.0^3,^8.0^9,^2^1.0^1^4,^1^9]henicosa-3(8),4,6,10,14(19),15,17-heptaen-5-yl]-1-benzofuran-6-yl acetate
• Synonyms: Mulberrofuran G pentaacetate

Database IDs

• CAS Number: 99217-75-1

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.283464
• LogD (pH = 7.4): 6.283464
• Log P: 6.283464
• Molar Refractivity: 200.418 cm^3
• Polarizability: 80.56405 Å^3
• Polar Surface Area: 163.1 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder