(1S,11S,13S,14S,15S,16S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate

• ChemBase ID: 305118
• Molecular Formular: C26H27NO9
• Molecular Mass: 497.49388
• Monoisotopic Mass: 497.16858145
• SMILES: c12cc3c(cc1OCO2)[C@@H]1C[C@]24[C@]3(C[C@@H]([C@@H]([C@]2(O1)OC)O)OC(=O)c1cc(c(cc1)O)OC)CCN4
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@H]1C[C@@]23CCN[C@@]43[C@]([C@H]1O)(OC)O[C@H](c1c2cc2OCOc2c1)C4
• InChI: InChI=1S/C26H27NO9/c1-31-17-7-13(3-4-16(17)28)23(30)35-21-10-24-5-6-27-25(24)11-20(36-26(25,32-2)22(21)29)14-8-18-19(9-15(14)24)34-12-33-18/h3-4,7-9,20-22,27-29H,5-6,10-12H2,1-2H3/t20-,21-,22-,24-,25-,26+/m0/s1
• InChIKey: BTDVYOKUHWMJJD-FWQMOCORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,13S,14S,15S,16S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^1^1,^1^4.0^1,^1^3.0^2,^1^0.0^4,^8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate
• IUPAC Traditional name: (1S,11S,13S,14S,15S,16S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^1^1,^1^4.0^1,^1^3.0^2,^1^0.0^4,^8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate
• Synonyms: Stephavanine

Database IDs

• CAS Number: 33116-33-5

CALCULATED PROPERTIES

• Acid pKa: 8.736373
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -0.90553385
• LogD (pH = 7.4): 0.5060878
• Log P: 1.5540663
• Molar Refractivity: 123.0387 cm^3
• Polarizability: 49.07466 Å^3
• Polar Surface Area: 124.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder