9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^{8,14}.0^{1,24}.0^{2,32}.0^{4,23}.0^{5,21}.0^{7,12}.0^{12,20}.0^{13,18}.0^{30,36}]heptatriaconta-4(23),5(21),13(18),14,16,26(36),27,29-octaene-2,7,17,27-tetrol dihydrochloride

• ChemBase ID: 103936
• Molecular Formular: C40H45Cl2N3O6
• Molecular Mass: 734.7078
• Monoisotopic Mass: 733.26854154
• SMILES: Cl.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)c1c(CC35O)c2c([nH]1)C1Oc3c4c(CC5N(CCC14C5(O)C2)CC1CC1)ccc3O)CC1CC1
• Canonical SMILES: Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1[nH]c1c2CC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O)CC1CC1.Cl.Cl
• InChI: InChI=1S/C40H43N3O6.2ClH/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19;;/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2;2*1H
• InChIKey: JOJPJLHRMGPDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^{8,14}.0^{1,24}.0^{2,32}.0^{4,23}.0^{5,21}.0^{7,12}.0^{12,20}.0^{13,18}.0^{30,36}]heptatriaconta-4(23),5(21),13(18),14,16,26(36),27,29-octaene-2,7,17,27-tetrol dihydrochloride
• IUPAC Traditional name: 9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^{8,14}.0^{1,24}.0^{2,32}.0^{4,23}.0^{5,21}.0^{7,12}.0^{12,20}.0^{13,18}.0^{30,36}]heptatriaconta-4(23),5(21),13(18),14,16,26(36),27,29-octaene-2,7,17,27-tetrol dihydrochloride
• Synonyms: nor-BNI; 17,17'-bis (cyclopropylmethyl)-6,6',7,7'-tetradehydro-4,5,4',5'-diepoxy-6,6'-(imino)[7,7'-bimorphinan]-3,3',14,14'-tetrol; nor-BINALTORPHIMINE

Database IDs

• CAS Number: 105618-26-6
• PubChem SID: 162092443
• PubChem CID: 44134576

CALCULATED PROPERTIES

• Acid pKa: 9.838994
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.2741947
• LogD (pH = 7.4): 1.2327772
• Log P: 3.146057
• Molar Refractivity: 182.091 cm^3
• Polarizability: 70.51559 Å^3
• Polar Surface Area: 121.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02153624

Dihydrochloride