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Polyphyllin E

CAT: 0013-GTR19183205Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183205Size:5 mg
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Description
Polyphyllin E
CAS Number
76296-73-6
Smiles
CC1C2C (CC3C4CC=C5CC (CCC5 (C) C4CCC23C) OC2OC (CO) C (OC3OC (C) C (O) C (O) C3OC3OC (C) C (O) C (O) C3O) C (OC3OC (C) C (O) C (O) C3O) C2O) OC11CCC (C) CO1 |t:8|
Molecular Formula
C51H82O20
Molecular Weight
1015.197
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[4,5-Dihydroxy-2-[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)oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CAS Number76296-73-6
PubChem CID131859008
IUPAC Name2-[4,5-dihydroxy-2-[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)oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC51H82O20
Molecular Weight1015.2
XLogP0.2
Topological Polar Surface Area295
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Heavy Atom Count71
Formal Charge0
Complexity1900
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-47-41(61)43(69-45-39(59)36(56)33(53)22(3)63-45)42(31(18-52)67-47)68-48-44(38(58)35(55)24(5)65-48)70-46-40(60)37(57)34(54)23(4)64-46/h8,20-24,26-48,52-61H,9-19H2,1-7H3
InChIKey
SPDRGXNPOLRBGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4,5-Dihydroxy-2-[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)oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CAS: 76296-73-6
CID: 131859008
Formula: C51H82O20
MW: 1015.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1015.2
XLogP30.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Exact Mass1014.53994500
Monoisotopic Mass1014.53994500
Topological Polar Surface Area295 Ų
Heavy Atom Count71
Formal Charge0
Complexity1900
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count31
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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