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Soyasaponin Ac

CAT: 0013-GTR19183104Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183104Size:5 mg
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Description
Soyasaponin Ac is a research compound that targets epithelial-mesenchymal transition (EMT) to reduce chemoresistance and inhibit cell migration in ovarian cancer models. It is applied in vitro and in vivo for studying metastasis and overcoming multidrug resistance in oncology research.
CAS Number
133882-74-3
Smiles
C[C@]12[C@@] ([C@]3 (C) [C@@] (CC1) ([C@] (CO) (C) [C@@H] (O[C@H]4[C@H] (O[C@H]5[C@H] (O[C@H]6[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O6) [C@@H] (O) [C@@H] (O) [C@@H] (CO) O5) [C@@H] (O) [C@H] (O) [C@@H] (C (O) =O) O4) CC3) [H]) (CC=C7[C@@]2 (C) CC[C@]8 (C) [C@]7 (CC (C) (C) [C@@H] (O) [C@H]8O[C@H]9[C@H] (O) [C@@H] (O[C@H]%10[C@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@H] (OC (C) =O) [C@@H] (COC (C) =O) O%10) [C@@H] (O) CO9) [H]) [H]
Molecular Formula
C67H104O32
Molecular Weight
1421.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Soyosaponin Ac
CAS Number133882-74-3
PubChem CID137796351
IUPAC Name5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-[[9-[3,5-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
Molecular FormulaC67H104O32
Molecular Weight1421.5
XLogP-0.2
Topological Polar Surface Area478
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count32
Rotatable Bond Count22
Heavy Atom Count99
Formal Charge0
Complexity2940
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8OC9C(C(C(CO9)O)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C67H104O32/c1-26-39(75)41(77)45(81)58(88-26)97-50-42(78)40(76)34(22-68)92-59(50)98-51-44(80)43(79)49(56(84)85)96-60(51)94-38-16-17-64(9)36(65(38,10)25-69)15-18-67(12)37(64)14-13-31-32-21-62(6,7)54(83)55(63(32,8)19-20-66(31,67)11)99-57-46(82)47(33(74)23-87-57)95-61-53(91-30(5)73)52(90-29(4)72)48(89-28(3)71)35(93-61)24-86-27(2)70/h13,26,32-55,57-61,68-69,74-83H,14-25H2,1-12H3,(H,84,85)
InChIKey
ZWQKNJJAVDRYFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Soyosaponin Ac
CAS: 133882-74-3
CID: 137796351
Formula: C67H104O32
MW: 1421.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1421.5
XLogP3-0.2
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count32
Rotatable Bond Count22
Exact Mass1420.6510711
Monoisotopic Mass1420.6510711
Topological Polar Surface Area478 Ų
Heavy Atom Count99
Formal Charge0
Complexity2940
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count35
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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