AG003O5K

6078-17-7 | Berbamine (hydrochloride)

AG003O5K

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CAS Number	6078-17-7
Catalog Number	AG003O5K(AGN-PC-0SXPWY)
Chemical Name	Berbamine (hydrochloride)
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;hydrochloride
InChI	InChI=1S/C37H40N2O6.ClH/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;1H/t28-,29+;/m0./s1
InChI Key	SFPGJACKHKXGBH-QBYKQQEBSA-N
MDL Number	MFCD11982910
Molecular Formula	C37H42Cl2N2O6
Molecular Weight	681.6452
SMILES	CN([C@@]([H])2CC3=CC=C(O)C(OC4=CC=C(C[C@@]6([H])C5=CC7=C(OC)C=C5CCN6C)C=C4)=C3)CCC1=C2C(O7)=C(OC)C(OC)=C1.[H]Cl.[H]Cl
Synonyms	6,6',7-trimethoxy-2,2'-dimethylberbaman-12-ol, berbamine, berbamine dihydrochloride, berbamine hydrochloride, berbamine monohydrochloride, berbamine, (1'beta)-isomer, berbamine, (1beta)-isomer, berbamine hydrochloride, 6078-17-7, Berbenine, C37H40N2O6.2HCl, SCHEMBL3210835, MFCD11982910, AKOS015895001, N925, Berbamine dihydrochloride, Berbaminedihydrochloride, ACN-046912, I05-3346,

Complexity	963
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	644.265315g/mol
Formal Charge	0
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	645.2g/mol
Monoisotopic Mass	644.265315g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	72.9Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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