ammonium (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-{[(2S,3R,4S,5S,6S)-6-carboxy-3-{[(2S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate trihydrate

• ChemBase ID: 119243
• Molecular Formular: C42H71NO19
• Molecular Mass: 894.00844
• Monoisotopic Mass: 893.46202906
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1([C@H]2C[C@@](C(=O)[O-])(CC1)C)C)C)(CCC1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O[C@H]1O[C@H]([C@@H]([C@H](C1O)O)O)C(=O)O)C)C.[NH4+].O.O.O
• Canonical SMILES: O[C@@H]1[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H](C2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C.[NH4+].O.O.O
• InChI: InChI=1S/C42H62O16.H3N.3H2O/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3;3*1H2/t19-,21?,22-,23+,24+,25-,26-,27?,28+,29-,30+,31?,34+,35-,38+,39-,40-,41+,42+;;;;/m0..../s1
• InChIKey: RSPXVECNDMCBGQ-MNEUJRJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-{[(2S,3R,4S,5S,6S)-6-carboxy-3-{[(2S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate trihydrate
• IUPAC Traditional name: ammonium (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-{[(2S,3R,4S,5S,6S)-6-carboxy-3-{[(2S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate trihydrate
• Synonyms: ammonium (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(((2S,3R,4S,5S,6S)-6-carboxy-3-(((2S,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4,5-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-2,4a,6a, 6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8, 8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate trihydrate

Database IDs

• PubChem SID: 162107954
• PubChem CID: 51051770

CALCULATED PROPERTIES

• Acid pKa: 2.961005
• H Acceptors: 16
• H Donor: 7
• LogD (pH = 5.5): -2.329018
• LogD (pH = 7.4): -6.5692225
• Log P: 3.1302059
• Molar Refractivity: 209.667 cm^3
• Polarizability: 80.43527 Å^3
• Polar Surface Area: 269.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: NH4+, 3 H2O