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Polyphyllin II

CAT: 0926-FP73840-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FP73840-03Size:10 mg
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CAS Number
76296-72-5
MDL Number
MFCD13195305
Smiles
CC1CCC2 (C (C3C (O2) CC4C3 (CCC5C4CC=C6C5 (CCC (C6) OC7C (C (C (C (O7) CO) OC8C (C (C (O8) CO) O) O) OC9C (C (C (C (O9) C) O) O) O) O) C) C) C) OC1
Molecular Formula
C44H70O16
Molecular Weight
855.02 g/mol
Controlled
No

Chemical Information

Spirost-5-en-3-yl 6-deoxyhexopyranosyl-(1->3)-(pentofuranosyl-(1->4))hexopyranoside

Chonglou saponin II has been reported in Paris polyphylla with data available.

CAS Number76296-72-5
PubChem CID46200821
IUPAC Name2-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-(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-4-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC44H70O16
Molecular Weight855.0
XLogP1.5
Topological Polar Surface Area236
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count60
Formal Charge0
Complexity1570
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3
InChIKey
AWKXNOOUWFJCMU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spirost-5-en-3-yl 6-deoxyhexopyranosyl-(1->3)-(pentofuranosyl-(1->4))hexopyranoside
CAS: 76296-72-5
CID: 46200821
Formula: C44H70O16
MW: 855.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight855.0
XLogP31.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass854.46638614
Monoisotopic Mass854.46638614
Topological Polar Surface Area236 Ų
Heavy Atom Count60
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count25
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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