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Ilexside I

CAT: 0926-IDA72519-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-IDA72519-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
83725-19-3
Smiles
CC (C) (C (=O) N) C (=O) NCCCNC1=NC (=NC=C1Br) NC2=CC (=CC=C2) NC (=O) N3CCCC3
Molecular Formula
C41H66O13
Molecular Weight
767.00 g/mol
Controlled
No

Chemical Information

Ilexside I
CAS Number83725-19-3
PubChem CID102004764
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC41H66O13
Molecular Weight767.0
XLogP2.8
Topological Polar Surface Area216
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count54
Formal Charge0
Complexity1470
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C41H66O13/c1-20-10-15-41(35(48)49)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-34-31(27(44)22(43)19-51-34)54-33-30(47)29(46)28(45)23(18-42)52-33/h8,20,22-34,42-47,50H,9-19H2,1-7H3,(H,48,49)/t20-,22+,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41+/m1/s1
InChIKey
WBDDWIKJZNNKBQ-MLHVESHNSA-N
Chemical Structure
2D Structure
2D structure of Ilexside I
CAS: 83725-19-3
CID: 102004764
Formula: C41H66O13
MW: 767.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight767.0
XLogP32.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass766.45034216
Monoisotopic Mass766.45034216
Topological Polar Surface Area216 Ų
Heavy Atom Count54
Formal Charge0
Complexity1470
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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