(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

• ChemBase ID: 221016
• Molecular Formular: C42H78N2O14
• Molecular Mass: 835.07372
• Monoisotopic Mass: 834.54530519
• SMILES: [C@H]12[C@@]([C@@H](OC(=O)[C@@H]([C@@H]([C@@H]([C@@H](O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)[C@@](C[C@H]([C@@H]([C@@H]1C)NC(O2)COCCOC)C)(O)C)C)O[C@H]1CC([C@H]([C@@H](O1)C)O)(OC)C)C)CC)(O)C
• Canonical SMILES: COCCOCC1N[C@H]2[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)[C@H]([C@H](C(=O)O[C@H]([C@@]([C@H](O1)[C@H]2C)(C)O)CC)C)O[C@@H]1O[C@@H](C)[C@@H](C(C1)(C)OC)O
• InChI: InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30?,31+,32+,33-,34+,35+,36-,37-,39+,40-,41?,42-/m1/s1
• InChIKey: WLOHNSSYAXHWNR-ZXRGDNDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one
• IUPAC Traditional name: (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

Database IDs

• PubChem SID: 164276926
• PubChem CID: 16395004

CALCULATED PROPERTIES

• Acid pKa: 12.485339
• H Acceptors: 15
• H Donor: 5
• LogD (pH = 5.5): -2.8307562
• LogD (pH = 7.4): 0.45715556
• Log P: 2.9477377
• Molar Refractivity: 212.9535 cm^3
• Polarizability: 87.141304 Å^3
• Polar Surface Area: 196.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds