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Stercobilinogen (Technical Grade)

CAT: 0572-TRC-S685710-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S685710-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17095-63-5
Synonyms
3-(2-((3-(2-Carboxyethyl)-5-((3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl)-4-methyl-1H-pyrrol-2-yl)methyl)-5-((4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methyl)-4-methyl-1H-pyrrol-3-yl)propanoic Acid;
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C
Molecular Formula
C33H48N4O6
Molecular Weight
596.76
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Stercobilinogen

(-)-stercobilinogen is a stercobilinogen.

CAS Number17095-63-5
PubChem CID9548718
IUPAC Name3-[2-[[3-(2-carboxyethyl)-5-[[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Molecular FormulaC33H48N4O6
Molecular Weight596.8
XLogP4
Topological Polar Surface Area164
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count43
Formal Charge0
Complexity1020
SMILES
CC[C@@H]1[C@H](C(=O)N[C@H]1CC2=C(C(=C(N2)CC3=C(C(=C(N3)C[C@H]4[C@@H]([C@H](C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
InChI
InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1
InChIKey
VKGRRZVYCXLHII-OLFWPHQKSA-N
Chemical Structure
2D Structure
2D structure of Stercobilinogen
CAS: 17095-63-5
CID: 9548718
Formula: C33H48N4O6
MW: 596.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.8
XLogP34
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass596.35738526
Monoisotopic Mass596.35738526
Topological Polar Surface Area164 Ų
Heavy Atom Count43
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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