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Pseudoakuammigine

CAT: 0926-CAA44770-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CAA44770-01Size:1 mg
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CAS Number
2447-70-3
MDL Number
MFCD26406075
Smiles
CC=C1CN2CCC34C5=CC=CC=C5N (C36C2CC1C4 (CO6) C (=O) OC) C
Molecular Formula
C22H26N2O3
Molecular Weight
366.5 g/mol
Controlled
No

Chemical Information

Pseudoakuammigine

Akuammine, 10-deoxy- has been reported in Alstonia scholaris, Hunteria umbellata, and Vinca major with data available.

CAS Number2447-70-3
PubChem CID90479136
IUPAC Namemethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3,5,7-triene-16-carboxylate
Molecular FormulaC22H26N2O3
Molecular Weight366.5
XLogP1.9
Topological Polar Surface Area42
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity737
SMILES
C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N([C@@]36[C@@H]2C[C@@H]1[C@@]4(CO6)C(=O)OC)C
InChI
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4-/t16-,18-,20-,21-,22+/m0/s1
InChIKey
HAGBWVNSVWLTKY-ZFWLQQAWSA-N
Chemical Structure
2D Structure
2D structure of Pseudoakuammigine
CAS: 2447-70-3
CID: 90479136
Formula: C22H26N2O3
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass366.19434270
Monoisotopic Mass366.19434270
Topological Polar Surface Area42 Ų
Heavy Atom Count27
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5772553Pseudoakuammigine

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