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Hernandezine

CAT: 0926-GAA68113-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-GAA68113-01Size:5 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
No

Chemical Information

Hernandezine

Hernandezine is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.

CAS Number6681-13-6
PubChem CID72343
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 FormulaC39H44N2O7
Molecular Weight652.8
XLogP6.4
Topological Polar Surface Area71.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count48
Formal Charge0
Complexity1030
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
2D structure of Hernandezine
CAS: 6681-13-6
CID: 72343
Formula: C39H44N2O7
MW: 652.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.8
XLogP36.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass652.31485175
Monoisotopic Mass652.31485175
Topological Polar Surface Area71.1 Ų
Heavy Atom Count48
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5760460Hernandezine

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