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Facade-TEG

CAT: 0926-EHC40597-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-EHC40597-02Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1429405-97-9
Smiles
[H][C@@]12[C@] ([C@] (CC[C@@H] (OCCO[C@H]3[C@H] (O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O3) C4) (C) [C@]4 ([H]) C[C@H]2OCCO[C@@H]5[C@@H] (O) [C@H] (O) [C@@H] (O) [C@H] (CO) O5) ([H]) C[C@H] (OCCO[C@H]6[C@H] (O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O6) [C@@]7 (C) [C@@]1 ([H]) CC[C@@H]7[C@H] (C) CCC
Molecular Formula
C48H84O21
Molecular Weight
997.17 g/mol
Controlled
No

Chemical Information

Facade-TEG
CAS Number1429405-97-9
PubChem CID172641261
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-7-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-12-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC48H84O21
Molecular Weight997.2
XLogP0.1
Topological Polar Surface Area326
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count21
Heavy Atom Count69
Formal Charge0
Complexity1570
SMILES
CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OCCO[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OCCO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
InChI
InChI=1S/C48H84O21/c1-5-6-23(2)26-7-8-27-34-28(19-33(48(26,27)4)63-13-16-66-46-43(60)40(57)37(54)32(22-51)69-46)47(3)10-9-25(61-11-14-64-44-41(58)38(55)35(52)30(20-49)67-44)17-24(47)18-29(34)62-12-15-65-45-42(59)39(56)36(53)31(21-50)68-45/h23-46,49-60H,5-22H2,1-4H3/t23-,24+,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38+,39-,40+,41-,42+,43-,44-,45+,46-,47+,48-/m1/s1
InChIKey
UAEYXNBEVQOKAM-AYPUZGSJSA-N
Chemical Structure
2D Structure
2D structure of Facade-TEG
CAS: 1429405-97-9
CID: 172641261
Formula: C48H84O21
MW: 997.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight997.2
XLogP30.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count21
Exact Mass996.55050968
Monoisotopic Mass996.55050968
Topological Polar Surface Area326 Ų
Heavy Atom Count69
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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