(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl 3-methylbutanoate

• ChemBase ID: 305107
• Molecular Formular: C44H58O13
• Molecular Mass: 794.92352
• Monoisotopic Mass: 794.38774192
• SMILES: [C@@H]1([C@@]23[C@@H]4[C@@H]5[C@@]([C@@H]1OC(O3)(O5)c1ccccc1)([C@@](C)(C[C@@H]1[C@@H]([C@@H](CC1)[C@H](/C=C\C=C\C(=O)O[C@H]1[C@]([C@H]2C[C@@H]1C)([C@@H]([C@@]1([C@H]4O1)CO)O)O)OC(=O)CC(C)C)C)O)O)C
• Canonical SMILES: OC[C@]12O[C@H]1[C@@H]1[C@]34[C@H]5[C@@]([C@@H]2O)(O)[C@H](OC(=O)/C=C/C=C\[C@@H]([C@H]2[C@H]([C@@H](C[C@@]([C@]6([C@@H]1OC(O3)(O[C@@H]6[C@H]4C)c1ccccc1)O)(C)O)CC2)C)OC(=O)CC(C)C)[C@H](C5)C
• InChI: InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10-,15-11+/t23-,24-,25+,26+,28-,29+,30+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44?/m0/s1
• InChIKey: ZAVYYYQORHVVFN-OXRXBZNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^1^9,^2^2.0^1,^8.0^2,^2^6.0^3,^5.0^7,^1^1.0^2^5,^3^0]tritriaconta-14,16-dien-18-yl 3-methylbutanoate
• IUPAC Traditional name: rediocide A
• Synonyms: Rediocide A

Database IDs

• CAS Number: 280565-85-7

CALCULATED PROPERTIES

• Acid pKa: 11.746558
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 4.152833
• LogD (pH = 7.4): 4.152814
• Log P: 4.1528335
• Molar Refractivity: 203.4939 cm^3
• Polarizability: 81.506584 Å^3
• Polar Surface Area: 193.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0