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Ilekudinchoside D

CAT: 0013-GTR19228000-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228000-02Size:2 mg
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Description
Ilekudinchoside D
CAS Number
1378931-11-3
Smiles
C[C@@H]1O[C@@H] (O[C@@H]2[C@@H] (O) [C@@H] (O) CO[C@H]2O[C@H]2CC[C@@]3 (C) C (CC[C@]4 (C) C3C=CC3=C5[C@] (C) (O) [C@]6 (C) CC[C@@]5 (CC[C@@]43C) C (=O) O6) C2 (C) C) [C@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C41H62O12
Molecular Weight
746.935
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ilekudinchoside D
CAS Number1378931-11-3
PubChem CID154812506
IUPAC Name(1R,4S,5R,10S,13S,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one
Molecular FormulaC41H62O12
Molecular Weight746.9
XLogP2.4
Topological Polar Surface Area185
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count53
Formal Charge0
Complexity1580
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C=CC6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)C)C)O)O)O)O)O
InChI
InChI=1S/C41H62O12/c1-20-26(43)28(45)29(46)32(50-20)52-30-27(44)22(42)19-49-33(30)51-25-12-13-36(4)23(35(25,2)3)11-14-38(6)24(36)10-9-21-31-40(8,48)39(7)16-18-41(31,34(47)53-39)17-15-37(21,38)5/h9-10,20,22-30,32-33,42-46,48H,11-19H2,1-8H3/t20-,22-,23?,24?,25-,26-,27-,28+,29+,30+,32-,33-,36-,37+,38+,39-,40-,41+/m0/s1
InChIKey
QTRIRAUZWBJZCA-OOAIVQSXSA-N
Chemical Structure
2D Structure
2D structure of Ilekudinchoside D
CAS: 1378931-11-3
CID: 154812506
Formula: C41H62O12
MW: 746.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight746.9
XLogP32.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass746.42412741
Monoisotopic Mass746.42412741
Topological Polar Surface Area185 Ų
Heavy Atom Count53
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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