Metabolite SN-38G
- Name
- SN-38G
- Description
- Not Available
- Structure
- Synonyms
- .BETA.-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 / (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 .BETA.-D-GLUCOPYRANOSIDURONIC ACID / SN-38 GLUCURONIDE / SN-38-O GLUCURONIDE
- UNII
- D3XLA2EX2N
- CAS number
- 121080-63-5
- Weight
- Average: 568.5287
Monoisotopic: 568.169309748 - Chemical Formula
- C28H28N2O11
- InChI Key
- SSJQVDUAKDRWTA-CAYKMONMSA-N
- InChI
- InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CCC1=C2C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O
- Reactions
- Irinotecan SN-38
- SN-38 SN-38G
- Irinotecan SN-38
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 257.1142182 predictedDarkChem Lite v0.1.0 [M-H]- 226.3366 predictedDeepCCS 1.0 (2019) [M+H]+ 258.0092182 predictedDarkChem Lite v0.1.0 [M+H]+ 228.232 predictedDeepCCS 1.0 (2019) [M+Na]+ 257.2014182 predictedDarkChem Lite v0.1.0 [M+Na]+ 234.23935 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -1.4 Chemaxon pKa (Strongest Acidic) 3.15 Chemaxon pKa (Strongest Basic) 4.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 196.18 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 138.13 m3·mol-1 Chemaxon Polarizability 57.42 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon