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Tuberostemonine

CAT: 0127-BUP06377-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06377-01Size:5 mg
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CAS Number
6879-01-2
Synonyms
Tuberstemonine
Purity
=98%
Smiles
[H][C@@]12OC(=O)[C@@H](C)[C@]1([H])[C@@]1([H])C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@]([H])([C@H]2CC)[C@]13[H]

Chemical Information

Tuberostemonine

Tuberostemonine is a natural product found in Stemona phyllantha and Stemona tuberosa. It has a role as a metabolite.

CAS Number6879-01-2
PubChem CID100781
IUPAC Name(1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
Molecular FormulaC22H33NO4
Molecular Weight375.5
XLogP3.9
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity636
SMILES
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C
InChI
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1
InChIKey
GYOGHROCTSEKDY-JJDZUBOLSA-N
Chemical Structure
2D Structure
2D structure of Tuberostemonine
CAS: 6879-01-2
CID: 100781
Formula: C22H33NO4
MW: 375.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.5
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass375.24095853
Monoisotopic Mass375.24095853
Topological Polar Surface Area55.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TT050267Tuberostemonine
HY-N16597Tuberostemonine A
MBS5791130Tuberostemonine D
HY-N0352RTuberostemonine (Standard)
372046Tuberostemonine Trifluoroacetate discontinued

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