bis((1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one) tris(phosphoric acid) hydrate

• ChemBase ID: 207447
• Molecular Formular: C36H53N2O19P3
• Molecular Mass: 910.729303
• Monoisotopic Mass: 910.24553738
• SMILES: [C@]123c4c5O[C@H]1C(=O)CC[C@H]2[C@@H](Cc4ccc5OC)N(CC3)C.[C@]123c4c5O[C@H]1C(=O)CC[C@H]2[C@@H](Cc4ccc5OC)N(CC3)C.P(=O)(O)(O)O.P(=O)(O)(O)O.P(=O)(O)(O)O.O
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C.COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C.O
• InChI: InChI=1S/2C18H21NO3.3H3O4P.H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;3*1-5(2,3)4;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;3*(H3,1,2,3,4);1H2/t2*11-,12+,17-,18-;;;;/m00..../s1
• InChIKey: JJVQHCOKZRQIGT-RMWFZKNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18)-trien-14-one) tris(phosphoric acid) hydrate
• IUPAC Traditional name: bis(hydrocodone) tris(phosphoric acid) hydrate

Database IDs

• PubChem SID: 164263357
• PubChem CID: 52994022

CALCULATED PROPERTIES

• Acid pKa: 18.002748
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.998823
• LogD (pH = 7.4): 0.7307476
• Log P: 1.960304
• Molar Refractivity: 82.7447 cm^3
• Polarizability: 32.383915 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 1,5 H3PO4 0.66 H2O
• Classification: Rare Genuine Natural Compounds