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(+)-Corynantheine

CAT: 0572-TRC-C685610-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C685610-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18904-54-6
Synonyms
(+)-Corynantheine
Hazard Statement
No Data Available
Smiles
CO\C=C(/[C@H]1C[C@@H]2N(CCc3c2[nH]c4ccccc34)C[C@@H]1C=C)\C(=O)OC
Molecular Formula
C22 H26 N2 O3
Molecular Weight
366.453
InChI
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1
Additionnal Information
IUPAC name: methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Shipping Conditions
Room Temperature

Chemical Information

Corynantheine

Corynantheine is a monoterpenoid indole alkaloid.

CAS Number18904-54-6
PubChem CID3037997
IUPAC Namemethyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Molecular FormulaC22H26N2O3
Molecular Weight366.5
XLogP3.2
Topological Polar Surface Area54.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity604
SMILES
CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC
InChI
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1
InChIKey
TZUGIFAYWNNSAO-XPOGPMDLSA-N
Chemical Structure
2D Structure
2D structure of Corynantheine
CAS: 18904-54-6
CID: 3037997
Formula: C22H26N2O3
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass366.19434270
Monoisotopic Mass366.19434270
Topological Polar Surface Area54.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TRC-C685605-25MG(-)-Corynantheidine

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CatalogName
TAA90454-01Corynantheine

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