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Gracillin

CAT: 0607-N2475-20Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0607-N2475-20Size:20 mg
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CAS Number
19083-00-2
Product Name Alternative
(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(((4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-p
Field of Research
Natural Products
Purity
0.98
Form
A solid
Solubility
insoluble in EtOH; insoluble in H2O; ≥174.4 mg/mL in DMSO
Smiles
O[C@H]1[C@@H]([C@@H](O[C@@]2([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@](O[C@H](C3)CC[C@@]4(C)C3=CC[C@]5([H])[C@]4([H])CC[C@@]6(C)[C@@]5([H])C[C@@](O[C@]78OC[C@H](C)CC7)([H])[C@]6([H])[C@@H]8C)([H])O[C@@H]1CO)O[C@@]9([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](
Molecular Formula
C45H72O17
Molecular Weight
885.05
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Gracillin

Gracillin is a triterpenoid.

CAS Number19083-00-2
PubChem CID159861
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC45H72O17
Molecular Weight885.0
XLogP1.4
Topological Polar Surface Area256
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1620
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChIKey
YQEMAEKYNNOCBY-IEMDQPGHSA-N
Chemical Structure
2D Structure
2D structure of Gracillin
CAS: 19083-00-2
CID: 159861
Formula: C45H72O17
MW: 885.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight885.0
XLogP31.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass884.47695082
Monoisotopic Mass884.47695082
Topological Polar Surface Area256 Ų
Heavy Atom Count62
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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