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Tuberostemonine D

CAT: 0013-GTR19228269-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228269-02Size:5 mg
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Description
Tuberostemonine D
CAS Number
1627827-84-2
Smiles
C (C) [C@@H]1[C@@]2 ([C@@]3 ([C@@] ([C@@]4 ([C@]1 (OC (=O) [C@H]4C) [H]) [H]) (C[C@@] (N3CCCC2) ([C@]5 (C[C@H] (C) C (=O) O5) [H]) [H]) [H]) [H]) [H]
Molecular Formula
C22H33NO4
Molecular Weight
375.50
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tuberostemonine D
CAS Number1627827-84-2
PubChem CID172638450
IUPAC Name(1R,3R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2R,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-XTSSAODFSA-N
Chemical Structure
2D Structure
2D structure of Tuberostemonine D
CAS: 1627827-84-2
CID: 172638450
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

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