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Isochondrodendrine

CAT: 0013-GTR19205561-02Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205561-02Size:20 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Isochondrodendrine
CAS Number
477-62-3
Field of Research
Infectious Disease & Virology
Smiles
OC1=C2C=3[C@@] (CC=4C=CC (=CC4) OC=5C=6[C@@] (CC=7C=CC (O2) =CC7) (N (C) CCC6C=C (OC) C5O) [H]) (N (C) CCC3C=C1OC) [H]
Molecular Formula
C36H38N2O6
Molecular Weight
594.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(12aR,24aR)-2,3,12a,13,14,15,24,24a-Octahydro-5,17-dimethoxy-1,13-dimethyl-8,11:20,23-dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline-6,18-diol

Isochondrodendrine is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.

CAS Number477-62-3
PubChem CID197726
IUPAC Name(11R,26R)-5,20-dimethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene-4,19-diol
Molecular FormulaC36H38N2O6
Molecular Weight594.7
XLogP6
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count44
Formal Charge0
Complexity866
SMILES
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC
InChI
InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1
InChIKey
XIOGHHPVBVXQIV-VSGBNLITSA-N
Chemical Structure
2D Structure
2D structure of (12aR,24aR)-2,3,12a,13,14,15,24,24a-Octahydro-5,17-dimethoxy-1,13-dimethyl-8,11:20,23-dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline-6,18-diol
CAS: 477-62-3
CID: 197726
Formula: C36H38N2O6
MW: 594.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.7
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass594.27298694
Monoisotopic Mass594.27298694
Topological Polar Surface Area83.9 Ų
Heavy Atom Count44
Formal Charge0
Complexity866
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
T11681-01Isochondrodendrine

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