(2S,3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-14-ethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy}-6-methyloxan-3-yl acetate

• ChemBase ID: 166689
• Molecular Formular: C32H55NO10
• Molecular Mass: 613.7798
• Monoisotopic Mass: 613.38259697
• SMILES: [C@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@H](C(=O)/C(=C/1)/C)C)(C)OC)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)N(C)C)OC(=O)C)C)O)C)CC)(C)O
• Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([C@H]2OC(=O)C)N(C)C)[C@@](C[C@H](C(=O)/C(=C/[C@]1(C)O)/C)C)(C)OC
• InChI: InChI=1S/C32H55NO10/c1-13-24-31(8,38)15-17(2)25(35)18(3)16-32(9,39-12)28(20(5)26(36)21(6)29(37)42-24)43-30-27(41-22(7)34)23(33(10)11)14-19(4)40-30/h15,18-21,23-24,26-28,30,36,38H,13-14,16H2,1-12H3/b17-15+/t18-,19-,20+,21-,23+,24-,26+,27-,28-,30+,31+,32+/m1/s1
• InChIKey: IUCZZHVKCDIHRC-CIPLOGNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-14-ethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy}-6-methyloxan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-14-ethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy}-6-methyloxan-3-yl acetate
• Synonyms: (10E)-3-O-De(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)-10,11-didehydro-11-deoxy-6-O-methyl-erythromycin 2'-Acetate; (10E)-3-O-De(α-L-cladinose)-10-dehydro-11-dehydroxy-6-O-methyl-erythromycin 2'-Acetate

Database IDs

• CAS Number: 198782-60-4
• PubChem SID: 162260822
• PubChem CID: 71315827

CALCULATED PROPERTIES

• Acid pKa: 13.532804
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.1673888
• LogD (pH = 7.4): 2.9114084
• Log P: 3.5055165
• Molar Refractivity: 160.7059 cm^3
• Polarizability: 64.48827 Å^3
• Polar Surface Area: 141.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Foam

DETAILS

Toronto Research Chemicals - D297550

Erythromycin (E649950) derivative.