Metabolite CGP 52421

Name
CGP 52421
Description
Not Available
Structure
Synonyms
Not Available
UNII
D9B1PJ9MWX
CAS number
Not Available
Weight
Average: 586.648
Monoisotopic: 586.221620082
Chemical Formula
C35H30N4O5
InChI Key
ZZSBPGIGIUFJRA-YMZPHHGTSA-N
InChI
InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33?,35+/m1/s1
IUPAC Name
N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide
SMILES
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3C(O)NC1=O)N(C)C(=O)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0200490000-358671e0720454578397
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000390000-2330294ebba934feb870
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0100290000-4f8e8f6839f603d9d1df
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0570-5904060000-822833a6a144a9cb620a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ukm-0000960000-931df5586ee28546e7d1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-009i-7210950000-3cd2981ca2868f7ceaa3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-241.79776
predicted
DeepCCS 1.0 (2019)
[M+H]+243.69318
predicted
DeepCCS 1.0 (2019)
[M+Na]+249.75334
predicted
DeepCCS 1.0 (2019)
ChemSpider
57579701
Predicted Properties
PropertyValueSource
Water Solubility0.023 mg/mLALOGPS
logP4.1ALOGPS
logP5.07Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.73Chemaxon
pKa (Strongest Basic)-0.93Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area97.96 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity163.64 m3·mol-1Chemaxon
Polarizability61.56 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon