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Polyphyllin D

CAT: 0607-N1925-20Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0607-N1925-20Size:20 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55916-51-3
Product Name Alternative
(2S,3R,4R,5R,6S)-2-(((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(((2'R,4S,5'R,6aR,6bS,8aS,8bS,9S,11aS,12aS,12bR)-8b-hydroxy-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'-pyra
Sequence
Chonglou saponin VI
Field of Research
Natural Products
Purity
0.9917
Form
A solid
Solubility
≥73.9 mg/mL in EtOH with gentle warming; insoluble in H2O; ≥51.3 mg/mL in DMSO
Smiles
C[C@@H]([C@H](O)[C@@H](O)[C@H]1O)O[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]3CC4=CC[C@]([C@@](C[C@@]5([H])[C@]6(O)[C@H](C)[C@]7(OC[C@H](C)CC7)O5)([H])[C@]6(C)CC8)([H])[C@@]8([H])[C@@]4(C)CC3
Molecular Formula
C39H62O13
Molecular Weight
738.9
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

(25R)-17-alpha-hydroxyspirost-5-en-3-beta-yl-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

Polyphyllin VI is a steroid saponin.

CAS Number55916-51-3
PubChem CID10417550
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC39H62O13
Molecular Weight738.9
XLogP1.7
Topological Polar Surface Area197
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count52
Formal Charge0
Complexity1360
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@]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)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1
InChI
InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1
InChIKey
WHWWQGPCTUQCMN-JDDKMXSSSA-N
Chemical Structure
2D Structure
2D structure of (25R)-17-alpha-hydroxyspirost-5-en-3-beta-yl-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside
CAS: 55916-51-3
CID: 10417550
Formula: C39H62O13
MW: 738.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight738.9
XLogP31.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass738.41904203
Monoisotopic Mass738.41904203
Topological Polar Surface Area197 Ų
Heavy Atom Count52
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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