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Butyroside D

CAT: 0013-GTR19228230-04Size: 4 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228230-04Size:4 mg
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Description
Butyroside D
CAS Number
159803-59-5
Smiles
[H][C@@]12CC (C) (C) CC[C@@]1 ([C@H] (O) C[C@]1 (C) C2=CCC2[C@@]3 (C) C[C@H] (O) [C@H] (O[C@@H]4O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]4O) C (O) =O) [C@@] (C) (CO) C3[C@H] (O) C[C@@]12C) C (=O) O[C@@H]1O[C@@H] (CO) [C@H] (O) [C@H]1O[C@@H]1O[C@@H] (C) [C@H] (O[C@@H]2OC[C@@H] (O) [C@H] (O[C@H]3OC[C@] (O) (CO) [C@H]3O) [C@H]2O) [C@@H] (O) [C@H]1O
Molecular Formula
C57H90O29
Molecular Weight
1239.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

NCGC00385376-01_C57H90O29_3-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,16alpha)-3-(beta-D-glucopyranuronosyloxy)-2,6,16,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinofuranose
CAS Number159803-59-5
PubChem CID23786441
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,5R,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-2,5,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC57H90O29
Molecular Weight1239.3
XLogP-3
Topological Polar Surface Area470
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count29
Rotatable Bond Count15
Heavy Atom Count86
Formal Charge0
Complexity2490
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]7(C[C@@H]([C@@H]([C@@](C7[C@@H](C[C@]6([C@@]5(C[C@H]4O)C)C)O)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)(C)C)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@@H]1[C@@H]([C@](CO1)(CO)O)O)O
InChI
InChI=1S/C57H90O29/c1-21-37(81-45-36(71)38(26(63)17-77-45)82-49-42(72)56(76,19-60)20-78-49)33(68)35(70)46(79-21)84-40-30(65)27(16-58)80-48(40)86-50(75)57-11-10-51(2,3)12-23(57)22-8-9-28-52(4)13-25(62)43(85-47-34(69)31(66)32(67)39(83-47)44(73)74)53(5,18-59)41(52)24(61)14-55(28,7)54(22,6)15-29(57)64/h8,21,23-43,45-49,58-72,76H,9-20H2,1-7H3,(H,73,74)/t21-,23-,24+,25-,26+,27-,28?,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41?,42-,43-,45-,46-,47-,48-,49+,52+,53-,54+,55+,56+,57+/m0/s1
InChIKey
CLZUMLIVUFEQRJ-DMTNONPGSA-N
Chemical Structure
2D Structure
2D structure of NCGC00385376-01_C57H90O29_3-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,16alpha)-3-(beta-D-glucopyranuronosyloxy)-2,6,16,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinofuranose
CAS: 159803-59-5
CID: 23786441
Formula: C57H90O29
MW: 1239.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1239.3
XLogP3-3
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count29
Rotatable Bond Count15
Exact Mass1238.55677683
Monoisotopic Mass1238.55677683
Topological Polar Surface Area470 Ų
Heavy Atom Count86
Formal Charge0
Complexity2490
Isotope Atom Count0
Defined Atom Stereocenter Count31
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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