(1R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

• ChemBase ID: 129279
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: [C@H]12C3=CCN1CC[C@H]2OC(=O)/C(=C\C)/CC(=C)[C@](C(=O)OC3)(O)CO
• Canonical SMILES: C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
• InChI: InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/t14-,15-,18-/m1/s1
• InChIKey: SVCNNZDUGWLODJ-IIDMSEBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadec-11-ene-3,8-dione
• IUPAC Traditional name: (1R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadec-11-ene-3,8-dione
• Synonyms: Riddelline; Riddelliine; Riddeline; Riddelliin; Riddelliine

Database IDs

• CAS Number: 23246-96-0
• PubChem SID: 162223573
• PubChem CID: 5281744
• Chemspider ID: 17215841
• Wikipedia Title: Riddelliine

CALCULATED PROPERTIES

• Acid pKa: 11.107378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3128548
• LogD (pH = 7.4): 0.13843654
• Log P: 0.32726055
• Molar Refractivity: 90.6508 cm^3
• Polarizability: 35.3317 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true