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Brucine Dihydrate

CAT: 0024-sc-293961Size: 50 gDry Ice: NoHazardous: No
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CAT#:0024-sc-293961Size:50 g
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CAS Number
145428-94-0

Chemical Information

Brucine Dihydrate
CAS Number145428-94-0
PubChem CID69897601
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;dihydrate
Molecular FormulaC23H30N2O6
Molecular Weight430.5
Topological Polar Surface Area53.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity785
SMILES
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.O.O
InChI
InChI=1S/C23H26N2O4.2H2O/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;2*1H2/t13-,18-,19-,21-,22-,23+;;/m0../s1
InChIKey
VWLBJWIPYIYRBM-FIMIILAWSA-N
Chemical Structure
2D Structure
2D structure of Brucine Dihydrate
CAS: 145428-94-0
CID: 69897601
Formula: C23H30N2O6
MW: 430.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass430.21038668
Monoisotopic Mass430.21038668
Topological Polar Surface Area53.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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