sulfuric acid methyl (1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

• ChemBase ID: 205378
• Molecular Formular: C20H24N2O7S
• Molecular Mass: 436.47876
• Monoisotopic Mass: 436.13042212
• SMILES: [C@]123C(=C([C@H]4/C(=C\C)/CN([C@H]1C4)CC3)C(=O)OC)Nc1c2cccc1O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@@H]1/C(=C\C)/CN2CC4)cccc3O
• InChI: InChI=1S/C20H22N2O3.H2O4S/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22;1-5(2,3)4/h3-6,12,15,21,23H,7-10H2,1-2H3;(H2,1,2,3,4)/b11-3-;/t12?,15?,20-;/m1./s1
• InChIKey: WMMFUTWBHSESIP-ZXXXHLGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid methyl (1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carboxylate
• IUPAC Traditional name: sulfuric acid methyl (1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carboxylate

Database IDs

• PubChem SID: 164261288
• PubChem CID: 52993979

CALCULATED PROPERTIES

• Acid pKa: 9.834861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5746471
• LogD (pH = 7.4): 0.01615016
• Log P: 1.2551075
• Molar Refractivity: 98.5886 cm^3
• Polarizability: 36.74241 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4
• Classification: Genuine Natural Compounds