SN-38G
Basic information
- CAS
121080-63-5- Standard SMILES
CCc1c2c(nc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC- InChIKey
SSJQVDUAKDRWTA-CAYKMONMSA-N- Molecular formula
- C28H28N2O11
- Average molar mass
- 568.5 g/mol
- Monoisotopic mass
- 568.16930971
Overview
SN38 glucuronide is a pyranoindolizinoquinoline.
Names & identifiers
- Preferred name
- SN-38G
- IUPAC
- (2S,3S,4S,5R,6S)-6-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- SN-38 GLUCURONIDE
- Molecular formula
- C28H28N2O11
- Molecular weight
- 568.53
Names & synonyms
121080-63-5SN-38GD3XLA2EX2NSN 38G(2S)-2-(2-((2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl)oxy-12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino(1,2-b)quinolin-7-yl)-2-hydroxy-butanoate(2S)-2-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoateRefChem:931881SN-38 GlucuronideSN38 glucuronideSN-38-o glucuronideUNII-D3XLA2EX2NC11376
Show more names
D3-SN-38 GlucuronideSN-38-d5 GlucuronideD5-SN-38 GlucuronideSN38 13C6 glucuronideIrinotecan Impurity 38Irinotecan Glucoside D54,11-Diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl β-D-Glucopyranosiduronic Acidb-D-Glucopyranosiduronic acid,(4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Melting point
- 250 °C · >250°C (dec.)
- Boiling point
- 1019.7 · 1019.7±65.0 °C(Predicted)
- Density
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.72 · 2.72±0.70(Predicted)
- color
- White to Yellow
- Stability
- Hygroscopic
- InChIKey
- SSJQVDUAKDRWTA-NMHCCGJVNA-N
- SMILES
- C12=NC3=C(C=C(O[C@H]4[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O4)O)C=C3)C(CC)=C1CN1C(=O)C3COC(=O)[C@](O)(CC)C=3C=C21 |&1:7,8,10,11,13,34,r|
- FDA UNII
- 3 XLA2EX2N · D3XLA2EX2N
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Metabolite PathwaysIrinotecan Action Pathway
Applications
UsesA metabolite of Irinotecan
Additional notes
DefinitionChEBI: SN38 glucuronide is a pyranoindolizinoquinoline.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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