(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one; benzoic acid

• ChemBase ID: 119597
• Molecular Formular: C56H81NO15
• Molecular Mass: 1008.24004
• Monoisotopic Mass: 1007.5606209
• SMILES: [C@@H]12[C@]3([C@H](OC/C/3=C\C=C\[C@@H]([C@@H](/C(=C/C[C@H]3O[C@]4(O[C@@H]([C@H](C=C4)C)[C@H](CC)C)C[C@@H](OC1=O)C3)/C)O[C@@H]1O[C@H]([C@@H]([C@H](C1)OC)O[C@@H]1O[C@H]([C@H]([C@H](C1)OC)NC)C)C)C)[C@@H](C(=C2)C)O)O.C(=O)(c1ccccc1)O
• Canonical SMILES: OC(=O)c1ccccc1.CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@@H]([C@@H](O3)C)NC)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C
• InChI: InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34?,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+;/m0./s1
• InChIKey: GCKZANITAMOIAR-XADVIWCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^4,^8.0^2^0,^2^4]pentacosane]-10',14',16',22'-tetraen-2'-one; benzoic acid
• IUPAC Traditional name: (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^4,^8.0^2^0,^2^4]pentacosane]-10',14',16',22'-tetraen-2'-one; benzoic acid
• Synonyms: (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6- methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihy dro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one benzoic acid

Database IDs

• PubChem SID: 162107836
• PubChem CID: 11643729

CALCULATED PROPERTIES

• Acid pKa: 12.553787
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): 3.029613
• LogD (pH = 7.4): 4.249548
• Log P: 6.1741314
• Molar Refractivity: 237.6119 cm^3
• Polarizability: 94.48503 Å^3
• Polar Surface Area: 161.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Benzoate
• Classification: Genuine Natural Compounds