7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene hydrochloride

• ChemBase ID: 207063
• Molecular Formular: C20H22ClNO5
• Molecular Mass: 391.84538
• Monoisotopic Mass: 391.11865049
• SMILES: c12c3c(c(c4c2OCO4)OC)CCNC3Cc2c1cc(c(c2)OC)OC.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CC1c3c2c2OCOc2c(c3CCN1)OC.Cl
• InChI: InChI=1S/C20H21NO5.ClH/c1-22-14-7-10-6-13-16-11(4-5-21-13)18(24-3)20-19(25-9-26-20)17(16)12(10)8-15(14)23-2;/h7-8,13,21H,4-6,9H2,1-3H3;1H
• InChIKey: USILYDHJTZWMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14(19),15,17-hexaene hydrochloride
• IUPAC Traditional name: 7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14(19),15,17-hexaene hydrochloride

Database IDs

• PubChem SID: 164262973
• PubChem CID: 71753189

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6625896
• LogD (pH = 7.4): 0.6031125
• Log P: 2.4685838
• Molar Refractivity: 95.8881 cm^3
• Polarizability: 38.563473 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Genuine Natural Compounds