(1Z,3R,4R,5S,6R,9R,10S,11S,12R,13S)-12-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-ethyl-4,5-dihydroxy-10-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one

• ChemBase ID: 182198
• Molecular Formular: C37H66N2O12
• Molecular Mass: 730.92614
• Monoisotopic Mass: 730.46157556
• SMILES: [C@@]12([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@]([C@@H]([C@H](/N=C(\O1)/C(C2)C)C)O)(O)C)CC)C)OC1C[C@@]([C@@H]([C@H](O1)C)O)(OC)C)C)OC1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C
• Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2O[C@H](C)[C@H]([C@@](C2)(C)OC)O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@]2(O/C(=N\[C@@H]([C@H]([C@]1(C)O)O)C)/C(C)C2)C
• InChI: InChI=1S/C37H66N2O12/c1-14-25-37(10,44)29(41)22(6)38-32-18(2)16-36(9,51-32)31(50-34-27(40)24(39(11)12)15-19(3)46-34)20(4)28(21(5)33(43)48-25)49-26-17-35(8,45-13)30(42)23(7)47-26/h18-31,34,40-42,44H,14-17H2,1-13H3/b38-32-/t18?,19-,20+,21-,22-,23-,24+,25-,26?,27-,28+,29-,30-,31-,34?,35+,36+,37-/m1/s1
• InChIKey: BPENQAXMHXRNMD-XDXQEHSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,3R,4R,5S,6R,9R,10S,11S,12R,13S)-12-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-ethyl-4,5-dihydroxy-10-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one
• IUPAC Traditional name: (1Z,3R,4R,5S,6R,9R,10S,11S,12R,13S)-12-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-ethyl-4,5-dihydroxy-10-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one

Database IDs

• PubChem SID: 164238108
• PubChem CID: 44662727

CALCULATED PROPERTIES

• Acid pKa: 12.396679
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -0.34179625
• LogD (pH = 7.4): 1.2144777
• Log P: 2.8982275
• Molar Refractivity: 185.9515 cm^3
• Polarizability: 75.74369 Å^3
• Polar Surface Area: 178.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds