Hernandezine

CAT: 0926-GAA68113-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-GAA68113-02Size:10 mg

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CAS Number

6681-13-6

MDL Number

MFCD00274485

Smiles

CN1CCC2=CC (=C3C=C2C1CC4=CC=C (C=C4) OC5=C (C=CC (=C5) CC6C7=C (CCN6C) C (=C (C (=C7O3) OC) OC) OC) OC) OC

Molecular Formula

C39H44N2O7

Molecular Weight

652.8 g/mol

Controlled

Chemical Information

Hernandezine

Hernandezine is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.

CAS Number	6681-13-6
PubChem CID	72343
IUPAC Name	(1S,14S)-9,19,20,21,25-pentamethoxy-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(33),19,21,24,26,31-dodecaene
Molecular Formula	C39H44N2O7
Molecular Weight	652.8
XLogP	6.4
Topological Polar Surface Area	71.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	48
Formal Charge	0
Complexity	1030

SMILES

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC

InChI

InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

InChIKey

FUZMQNZACIFDBL-KYJUHHDHSA-N

Chemical Structure

2D Structure

CAS: 6681-13-6

CID: 72343

Formula: C39H44N2O7

MW: 652.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	652.8
XLogP3	6.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	652.31485175
Monoisotopic Mass	652.31485175
Topological Polar Surface Area	71.1 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5760460	Hernandezine

Hernandezine

Chemical Information

Alternative Products

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