(12S)-7,16,17-trimethoxy-11-methyl-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: 205198
• Molecular Formular: C21H24ClNO5
• Molecular Mass: 405.87196
• Monoisotopic Mass: 405.13430055
• SMILES: c12c3c(c(c4c2OCO4)OC)CCN([C@H]3Cc2c1cc(c(c2)OC)OC)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2c(c3CCN1C)OC.Cl
• InChI: InChI=1S/C21H23NO5.ClH/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20;/h8-9,14H,5-7,10H2,1-4H3;1H/t14-;/m0./s1
• InChIKey: PHSNBNAURMBOJC-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-7,16,17-trimethoxy-11-methyl-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: (12S)-7,16,17-trimethoxy-11-methyl-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: 164261108
• PubChem CID: 52993978

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5604299
• LogD (pH = 7.4): 2.7599933
• Log P: 2.8516316
• Molar Refractivity: 101.1828 cm^3
• Polarizability: 40.40463 Å^3
• Polar Surface Area: 49.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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