Soyasaponin af

CAT: 0926-SEA23032-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-SEA23032-01Size:10 mg

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CAS Number

117230-32-7

Smiles

CC (=O) OCC1C (C (C (C (O1) OC2C (COC (C2O) OC3C (C (CC4C3 (CCC5 (C4=CCC6C5 (CCC7C6 (CCC (C7 (C) CO) OC8C (C (C (C (O8) C (=O) O) O) O) OC9C (C (C (C (O9) CO) O) O) O) C) C) C) C) (C) C) O) O) OC (=O) C) OC (=O) C) OC (=O) C

Molecular Formula

C61H94O28

Molecular Weight

1,275.4 g/mol

Controlled

Chemical Information

Soyasaponin Af

Soyasaponin Af has been reported in Glycine max with data available.

CAS Number	117230-32-7
PubChem CID	101603692
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular Formula	C61H94O28
Molecular Weight	1275.4
XLogP	0.9
Topological Polar Surface Area	419
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	20
Heavy Atom Count	89
Formal Charge	0
Complexity	2620

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H](C(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77)/t30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47-,48+,49-,50+,52-,53-,54+,55-,57+,58-,59+,60+,61+/m0/s1

InChIKey

DOSMRIGRPILHCA-DENCXTLESA-N

Chemical Structure

2D Structure

CAS: 117230-32-7

CID: 101603692

Formula: C61H94O28

MW: 1275.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1275.4
XLogP3	0.9
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	20
Exact Mass	1274.59316234
Monoisotopic Mass	1274.59316234
Topological Polar Surface Area	419 Å²
Heavy Atom Count	89
Formal Charge	0
Complexity	2620
Isotope Atom Count	0
Defined Atom Stereocenter Count	30
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
FS65454	Soyasaponin I
FS74367-01	Soyasaponin Ba
FS74366-01	Soyasaponin Ab
FS65453-01	Soyasaponin Aa
SEA23034-01	Soyasaponin ae
FS137922-01	Soyasaponin II
FS137921-01	Soyasaponin III
BA165790-01	AF 353
FA108494-01	AF-2
PA16897-01	AF-1

Alternative Products

Catalog	Name
301005	Soyasaponin Bb (Soyasaponin I)
TBZ2930	Soyasaponin Be
N2168-20	Soyasaponin BB
N2143-20	Soyasaponin Ba
TN2231	Soyasaponin II
TN2229	Soyasaponin Ac
TN5040-01	Soyasaponin IV
301003	Soyasaponin Ab
AB1970	Soyasaponin Ae
TBZ2948	Soyasaponin Bd

Soyasaponin af

Chemical Information

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