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9-o-Demethylmitragynine

CAT: 0926-ASA62355-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-ASA62355-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
425623-55-8
Smiles
CCC1CN2CCC3=C (C2CC1C (=COC) C (=O) OC) NC4=C3C (=CC=C4) O
Molecular Formula
C22H28N2O4
Molecular Weight
384.5 g/mol
Controlled
Yes

Chemical Information

9-O-Demethylmitragynine
CAS Number425623-55-8
PubChem CID10927114
IUPAC Namemethyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Molecular FormulaC22H28N2O4
Molecular Weight384.5
XLogP3.1
Topological Polar Surface Area74.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity609
SMILES
CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)O
InChI
InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15+,18+/m1/s1
InChIKey
IIRZCWUQUBSIPF-XZNUVMSOSA-N
Chemical Structure
2D Structure
2D structure of 9-O-Demethylmitragynine
CAS: 425623-55-8
CID: 10927114
Formula: C22H28N2O4
MW: 384.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass384.20490738
Monoisotopic Mass384.20490738
Topological Polar Surface Area74.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity609
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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