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

• ChemBase ID: 166688
• Molecular Formular: C30H53NO9
• Molecular Mass: 571.74312
• Monoisotopic Mass: 571.37203228
• 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)O)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]2O)N(C)C)[C@@](C[C@H](C(=O)/C(=C/[C@]1(C)O)/C)C)(C)OC
• InChI: InChI=1S/C30H53NO9/c1-12-22-29(7,36)14-16(2)23(32)17(3)15-30(8,37-11)26(19(5)24(33)20(6)27(35)39-22)40-28-25(34)21(31(9)10)13-18(4)38-28/h14,17-22,24-26,28,33-34,36H,12-13,15H2,1-11H3/b16-14+/t17-,18-,19+,20-,21+,22-,24+,25-,26-,28+,29+,30+/m1/s1
• InChIKey: GVPDZXPAAWSLFA-GLBOTDGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R,7S,9R,11E,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
• IUPAC Traditional name: (3R,4S,5S,6R,7S,9R,11E,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
• 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; (10E)-3-O-De(α-L-cladinose)-10-dehydro-11-dehydroxy-6-O-methyl-erythromycin

Database IDs

• CAS Number: 198782-59-1
• PubChem SID: 162260821
• PubChem CID: 57893271

CALCULATED PROPERTIES

• Acid pKa: 12.753052
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.27590227
• LogD (pH = 7.4): 2.0412688
• Log P: 3.0643911
• Molar Refractivity: 151.5544 cm^3
• Polarizability: 60.641033 Å^3
• Polar Surface Area: 134.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D297540

Erythromycin (E649950) derivative.