(3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-14-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione; phosphoric acid

• ChemBase ID: 204007
• Molecular Formular: C35H64NO16P
• Molecular Mass: 785.853521
• Monoisotopic Mass: 785.3962716
• SMILES: [C@@]12(C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@@H](OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)[C@H](C2)C)C)O[C@H]2O[C@H]([C@@H]([C@H](C2)OC)O)C)C)C)C)O)C)OC1.P(=O)(O)(O)O
• Canonical SMILES: OP(=O)(O)O.CO[C@H]1C[C@@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C(=O)[C@]3(C[C@@H]([C@@H]([C@H]2C)OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)C)CO3)C)O[C@H]([C@@H]1O)C
• InChI: InChI=1S/C35H61NO12.H3O4P/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34;1-5(2,3)4/h16-31,34,37-39H,12-15H2,1-11H3;(H3,1,2,3,4)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26+,27-,28-,29+,30-,31-,34?,35-;/m0./s1
• InChIKey: RLPCJGKQKFMBEI-PBPWFPILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-14-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione; phosphoric acid
• IUPAC Traditional name: (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-14-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione; phosphoric acid

Database IDs

• PubChem SID: 164259917
• PubChem CID: 52993956

CALCULATED PROPERTIES

• Acid pKa: 12.673328
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 0.18664895
• LogD (pH = 7.4): 1.952015
• Log P: 2.9751384
• Molar Refractivity: 173.6925 cm^3
• Polarizability: 70.79451 Å^3
• Polar Surface Area: 165.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H3PO4
• Classification: Rare Genuine Natural Compounds