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Speciociliatine

CAT: 0572-TRC-S680100-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S680100-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14382-79-7
Synonyms
17,18-Seco-3β,20α-yohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)- (8CI); Corynan-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (3β,16E,20β)-; Speciociliatin; Speciociliatine; Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-α-(methoxymethylene)-, methyl ester, (αE,2S,3S,12bR)-
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1\C(=C/OC)\C(=O)OC
Molecular Formula
C23 H30 N2 O4
Molecular Weight
398.5
InChI
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1
Additionnal Information
IUPAC name: methyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Speciociliatine

speciociliatine has been reported in Mitragyna speciosa with data available.

CAS Number14382-79-7
PubChem CID15560576
IUPAC Namemethyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Molecular FormulaC23H30N2O4
Molecular Weight398.5
XLogP3.4
Topological Polar Surface Area63.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity624
SMILES
CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC
InChI
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1
InChIKey
LELBFTMXCIIKKX-MYLQJJOTSA-N
Chemical Structure
2D Structure
2D structure of Speciociliatine
CAS: 14382-79-7
CID: 15560576
Formula: C23H30N2O4
MW: 398.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass398.22055744
Monoisotopic Mass398.22055744
Topological Polar Surface Area63.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity624
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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