(1S,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl acetate

• ChemBase ID: 305036
• Molecular Formular: C23H31NO7
• Molecular Mass: 433.49474
• Monoisotopic Mass: 433.21005234
• SMILES: c1(c(c2c(cc1)[C@@H]1C[C@]34[C@]2(C[C@@H]([C@@H]([C@]3(O1)OC)OC)OC(=O)C)CCN4C)OC)OC
• Canonical SMILES: CO[C@H]1[C@@H](OC(=O)C)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)CC2
• InChI: InChI=1S/C23H31NO7/c1-13(25)30-17-11-21-9-10-24(2)22(21)12-16(31-23(22,29-6)20(17)28-5)14-7-8-15(26-3)19(27-4)18(14)21/h7-8,16-17,20H,9-12H2,1-6H3/t16-,17-,20-,21-,22-,23+/m0/s1
• InChIKey: SCWUZSBREAMJGL-GMNINMNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.1^8,^1^1.0^1,^1^0.0^2,^7]octadeca-2(7),3,5-trien-13-yl acetate
• IUPAC Traditional name: (1S,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.1^8,^1^1.0^1,^1^0.0^2,^7]octadeca-2(7),3,5-trien-13-yl acetate
• Synonyms: Dihydroepistephamiersine 6-acetate

Database IDs

• CAS Number: 57361-74-7

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.7345374
• LogD (pH = 7.4): 1.0190424
• Log P: 1.6566502
• Molar Refractivity: 111.1295 cm^3
• Polarizability: 44.496105 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil