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Berbamine hydrochloride 200mg

CAT: 0628-A14816-200Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0628-A14816-200Size:200 mg
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CAS Number
6078-17-7

Chemical Information

16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, hydrochloride (1:2), (4aS,16aR)-

See also: (+)-Berbamine (annotation moved to).

CAS Number6078-17-7
PubChem CID16217067
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(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol;dihydrochloride
Molecular FormulaC37H42Cl2N2O6
Molecular Weight681.6
Topological Polar Surface Area72.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count47
Formal Charge0
Complexity963
SMILES
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl
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
Chemical Structure
2D Structure
2D structure of 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, hydrochloride (1:2), (4aS,16aR)-
CAS: 6078-17-7
CID: 16217067
Formula: C37H42Cl2N2O6
MW: 681.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass680.2419925
Monoisotopic Mass680.2419925
Topological Polar Surface Area72.9 Ų
Heavy Atom Count47
Formal Charge0
Complexity963
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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