sodium (2S)-2-[(3S,6S)-6-{[(2S,4R,5S,7S,9R,10R)-2-[(2R,5R)-5-[(2R,3R,5S)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoate

• ChemBase ID: 81859
• Molecular Formular: C40H67NaO11
• Molecular Mass: 746.94315
• Monoisotopic Mass: 746.45810725
• SMILES: O1[C@]2([C@@H]([C@H](OC)C[C@@H](O2)C[C@H]2OC([C@@H](C(=O)[O-])C)[C@H](CC2)C)C)[C@@H](C[C@]1([C@@H]1O[C@]([C@@H]2OC([C@H]3O[C@@](O)(CO)[C@H](C[C@H]3C)C)C[C@H]2C)(C)CC1)C)C.[Na+]
• Canonical SMILES: CO[C@@H]1C[C@H](C[C@@H]2CC[C@@H](C(O2)[C@@H](C(=O)[O-])C)C)O[C@]2([C@@H]1C)O[C@](C[C@H]2C)(C)[C@H]1CC[C@](O1)(C)[C@@H]1OC(C[C@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C[C@H]1C)C.[Na+]
• InChI: InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/q;+1/p-1/t21-,22+,23+,24-,25+,26-,27+,28-,29-,30+,31?,32+,33?,34-,35+,37+,38-,39-,40-;/m0./s1
• InChIKey: MOYOTUKECQMGHE-NKULWCGESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-[(3S,6S)-6-{[(2S,4R,5S,7S,9R,10R)-2-[(2R,5R)-5-[(2R,3R,5S)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoate
• IUPAC Traditional name: sodium (2S)-2-[(3S,6S)-6-{[(2S,4R,5S,7S,9R,10R)-2-[(2R,5R)-5-[(2R,3R,5S)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoate
• Synonyms: Niericine Na-salt

Database IDs

• MDL Number: MFCD00219269
• PubChem SID: 162068978
• PubChem CID: 71299450

CALCULATED PROPERTIES

• Acid pKa: 4.070921
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 4.6652822
• LogD (pH = 7.4): 2.9897304
• Log P: 6.106806
• Molar Refractivity: 199.9347 cm^3
• Polarizability: 76.59173 Å^3
• Polar Surface Area: 145.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false