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Marstenacisside F1

CAT: 0013-GTR19218459Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218459Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Marstenacisside F1 is a polyoxypregnanoside derived from Marsdenia tenacissima, specifically from Tenacigenin B. This compound exhibits anti-inflammatory activity by inhibiting lipopolysaccharide-induced nitric oxide (NO) production in RAW 264.7 macrophage cells, making it a useful research tool for studying inflammation pathways in vitro.
CAS Number
2902666-68-4
Smiles
C[C@@]12[C@@]3 ([C@@]4 (O3) [C@] ([C@H] (OC (/C (=C/C) /C) =O) [C@H]1OC (=O) C5=CC=CC=C5) ([C@]6 (C) [C@@] (CC4) (C[C@@H] (O[C@H]7C[C@@H] (OC) [C@H] (O[C@H]8[C@H] (O) [C@H] (OC) [C@H] (O) [C@@H] (C) O8) [C@@H] (C) O7) CC6) [H]) [H]) CC[C@H]2C (C) =O
Molecular Formula
C47H66O14
Molecular Weight
855.02
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Marstenacisside F1
CAS Number2902666-68-4
PubChem CID169450801
IUPAC Name[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] benzoate
Molecular FormulaC47H66O14
Molecular Weight855.0
XLogP4.7
Topological Polar Surface Area178
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count61
Formal Charge0
Complexity1680
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)C6=CC=CC=C6)C)C(=O)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O)OC)O)OC)C
InChI
InChI=1S/C47H66O14/c1-10-24(2)41(51)58-38-39-44(6)19-17-30(57-33-23-32(53-8)36(27(5)55-33)59-43-35(50)37(54-9)34(49)26(4)56-43)22-29(44)16-20-46(39)47(61-46)21-18-31(25(3)48)45(47,7)40(38)60-42(52)28-14-12-11-13-15-28/h10-15,26-27,29-40,43,49-50H,16-23H2,1-9H3/b24-10+/t26-,27-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1
InChIKey
MZDVYTSMAKNUGU-OVXAXTAKSA-N
Chemical Structure
2D Structure
2D structure of Marstenacisside F1
CAS: 2902666-68-4
CID: 169450801
Formula: C47H66O14
MW: 855.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight855.0
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass854.44525677
Monoisotopic Mass854.44525677
Topological Polar Surface Area178 Ų
Heavy Atom Count61
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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