(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl (2E)-2-methylbut-2-enoate

• ChemBase ID: 305169
• Molecular Formular: C33H44O9
• Molecular Mass: 584.69706
• Monoisotopic Mass: 584.29853299
• SMILES: C1[C@H]([C@@]2([C@H]3[C@]([C@H]1O)([C@@H]1[C@]([C@@H]([C@@H]3OC2)OC(=O)/C(=C/C)/C)(C)C2=C([C@@H](C[C@@H]2O[C@H](C1)O)c1cocc1)C)C)C)OC(=O)C
• Canonical SMILES: C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1O[C@H](C2)O)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)O)C)\C
• InChI: InChI=1S/C33H44O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,25-,27-,28+,29-,31-,32+,33-/m1/s1
• InChIKey: YOBMBNWOJMLHDF-VOYNGPTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0^2,^1^1.0^6,^1^0.0^1^6,^2^0]icos-9-en-12-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0^2,^1^1.0^6,^1^0.0^1^6,^2^0]icos-9-en-12-yl (2E)-2-methylbut-2-enoate
• Synonyms: 1-Deacetylnimbolinin B

Database IDs

• CAS Number: 76689-98-0

CALCULATED PROPERTIES

• Acid pKa: 12.444663
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1025848
• LogD (pH = 7.4): 3.102581
• Log P: 3.1025848
• Molar Refractivity: 152.7212 cm^3
• Polarizability: 60.693165 Å^3
• Polar Surface Area: 124.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder