CAS 6078-17-7|小檗胺二盐酸盐|(+)-berbamine dihydrochloride|berbenine|(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,<su...

General Information

Structure

Molecular Formula

C₃₇H₄₂Cl₂N₂O₆

Molecular Mass

681.64518

Exact Mass

680.24199243

Charge

InChI

InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33;;/h6-11,18-21,28-29,40H,12-17H2,1-5H3;2*1H/t28-,29+;;/m0../s1

InChIKey

USRXDYNDPPUBSG-KKXMJGKMSA-N

Canonic Smiles

COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4O)cc1)C.Cl.Cl

Isomeric Smiles

c12c3[C@H](N(CCc3cc(c2OC)OC)C)Cc2cc(Oc3ccc(C[C@H]4c5cc(O1)c(cc5CCN4C)OC)cc3)c(cc2)O.Cl.Cl

Calculated Properties

JChem

Acid pKa

8.936118

H Acceptors

H Donor

LogD (pH = 5.5)

1.0888311

LogD (pH = 7.4)

4.5986533

Log P

5.7211514

Molar Refractivity

175.6323

Polarizability

67.69852

Polar Surface Area

72.86

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

小檗胺二盐酸盐berbenine盐酸小檗胺(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecae n-9-ol dihydrochlorideBerbamine dihydrochloride

IUPAC Traditional name

(+)-berbamine dihydrochloride (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol dihydrochloride

IUPAC name

(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-9-ol dihydrochloride (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol dihydrochloride

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

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Properties