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22-Dehydroclerosterol glucoside

CAT: 0926-MD44383-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MD44383-01Size:1 mg
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CAS Number
143815-99-0
MDL Number
MFCD28988633
Smiles
CC[C@@H] (/C=C/[C@@H] (C) [C@H]1CC[C@@H]2[C@@]1 (CC[C@H]3[C@H]2CC=C4[C@@]3 (CC[C@@H] (C4) O[C@H]5[C@@H] ([C@H] ([C@@H] ([C@H] (O5) CO) O) O) O) C) C) C (=C) C
Controlled
No

Chemical Information

22-Dehydroclerosterol glucoside
CAS Number143815-99-0
PubChem CID91895414
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC35H56O6
Molecular Weight572.8
XLogP7.1
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity1010
SMILES
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=C)C
InChI
InChI=1S/C35H56O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,21-22,24-33,36-39H,2,7,11-19H2,1,3-6H3/b9-8+/t21-,22+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
InChIKey
FDZUARYEPYKOOJ-LQTCTXRMSA-N
Chemical Structure
2D Structure
2D structure of 22-Dehydroclerosterol glucoside
CAS: 143815-99-0
CID: 91895414
Formula: C35H56O6
MW: 572.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.8
XLogP37.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass572.40768950
Monoisotopic Mass572.40768950
Topological Polar Surface Area99.4 Ų
Heavy Atom Count41
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
37898322-Dehydroclerosterol glucoside
TB0045122-Dehydroclerosterol
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T129991-01Periplogenin glucoside
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