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Secalciferol 3-Glucuronide

CAT: 0024-sc-473256Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-473256Size:0.5 mg
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CAS Number
203737-06-8

Chemical Information

Secalciferol 3-Glucuronide
CAS Number203737-06-8
PubChem CID169446306
IUPAC Name(2S,3S,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC33H52O9
Molecular Weight592.8
XLogP3.7
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity1050
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O)C
InChI
InChI=1S/C33H52O9/c1-18-8-12-22(41-31-28(37)26(35)27(36)29(42-31)30(38)39)17-21(18)11-10-20-7-6-16-33(5)23(13-14-24(20)33)19(2)9-15-25(34)32(3,4)40/h10-11,19,22-29,31,34-37,40H,1,6-9,12-17H2,2-5H3,(H,38,39)/b20-10+,21-11-/t19-,22+,23-,24+,25-,26?,27+,28?,29+,31-,33-/m1/s1
InChIKey
MVNJAJDZJICFKA-SCZUSCEVSA-N
Chemical Structure
2D Structure
2D structure of Secalciferol 3-Glucuronide
CAS: 203737-06-8
CID: 169446306
Formula: C33H52O9
MW: 592.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.8
XLogP33.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass592.36113323
Monoisotopic Mass592.36113323
Topological Polar Surface Area157 Ų
Heavy Atom Count42
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-S211505-50MGSecalciferol 3-Glucuronide
166509Secalciferol 3-Glucuronide-d6
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166511Secalciferol 3-Sulfate-d6 Sodium Salt
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