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Extensumside C

CAT: 0013-GTR19228514-05Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228514-05Size:5 mg
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Description
Extensumside C (CAS 2079912-09-5) is a bioactive small molecule compound used in life science research. It serves as a valuable tool for biochemical studies in both in vitro and in vivo experimental models, facilitating investigations into cellular mechanisms and disease pathways.
CAS Number
2079912-09-5
Smiles
CO[C@H]1C[C@H] (O[C@@H]2[C@@H] (C) O[C@@H] (O[C@H]3CC[C@]4 (C) C5CC[C@@]6 (C) C (C[C@@H] (O[C@@H]7O[C@H] (CO[C@@H]8O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]8O) [C@@H] (O) [C@H] (O) [C@H]7O) [C@@H]6C (C) =O) C5CC=C4C3) [C@H] (O) [C@H]2OC) O[C@H] (C) [C@H]1O[C@H]1C[C@H] (OC) [C@H] (OC (=O) C=C (C) C) [C@@H] (C) O1
Molecular Formula
C59H94O24
Molecular Weight
1187.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Extensumside C
CAS Number2079912-09-5
PubChem CID155978714
IUPAC Name[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4R,5R,6R)-6-[[(3S,10R,13S,16R,17R)-17-acetyl-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 3-methylbut-2-enoate
Molecular FormulaC59H94O24
Molecular Weight1187.4
XLogP1.4
Topological Polar Surface Area325
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count24
Rotatable Bond Count19
Heavy Atom Count83
Formal Charge0
Complexity2250
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)O)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H]([C@@H](CC6C5CC=C4C3)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C(=O)C)C)C)C)OC)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)OC(=O)C=C(C)C)OC
InChI
InChI=1S/C59H94O24/c1-25(2)18-40(62)81-51-27(4)74-41(21-36(51)70-9)82-52-28(5)75-42(22-37(52)71-10)83-53-29(6)76-57(50(69)54(53)72-11)77-31-14-16-58(7)30(19-31)12-13-32-33(58)15-17-59(8)34(32)20-35(43(59)26(3)61)78-56-49(68)47(66)45(64)39(80-56)24-73-55-48(67)46(65)44(63)38(23-60)79-55/h12,18,27-29,31-39,41-57,60,63-69H,13-17,19-24H2,1-11H3/t27-,28-,29-,31+,32?,33?,34?,35-,36+,37+,38-,39-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+/m1/s1
InChIKey
YYCNLHMQWCQALS-VDJCQBBXSA-N
Chemical Structure
2D Structure
2D structure of Extensumside C
CAS: 2079912-09-5
CID: 155978714
Formula: C59H94O24
MW: 1187.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1187.4
XLogP31.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count24
Rotatable Bond Count19
Exact Mass1186.61350386
Monoisotopic Mass1186.61350386
Topological Polar Surface Area325 Ų
Heavy Atom Count83
Formal Charge0
Complexity2250
Isotope Atom Count0
Defined Atom Stereocenter Count28
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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