Metabolite Trabectedin metabolite M8a

Name
Trabectedin metabolite M8a
Description
Not Available
Structure
Synonyms
Not Available
UNII
6EEZ94SP3U
CAS number
Not Available
Weight
Average: 805.847
Monoisotopic: 805.251659167
Chemical Formula
C40H43N3O13S
InChI Key
JJILVPKJCPIGNI-PBCNNVIESA-N
InChI
InChI=1S/C40H43N3O13S/c1-16-33(56-17(2)44)29-28(36-34(16)54-15-55-36)23-13-53-39(50)40(21-12-25(51-4)24(45)10-18(21)6-7-41-40)14-57-37(29)31-30-27-19(9-22(42(30)3)38(49)43(23)31)8-20(11-26(46)47)35(52-5)32(27)48/h8,10,12,22-23,30-31,37-38,41,45,48-49H,6-7,9,11,13-15H2,1-5H3,(H,46,47)/t22-,23-,30+,31+,37+,38-,40+/m0/s1
IUPAC Name
2-[(1R,2R,3R,11S,12S,14R,26R)-22-(acetyloxy)-5,6',12-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-7-yl]acetic acid
SMILES
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(CC(O)=O)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-06ri-0000000940-83c8760914693508c894
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w2l-0000000930-1855ec47836ce319ce23
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000000910-97a6c7035d5aac3e29ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ikc-0000000920-dfa4b795caee288956d9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zir-0010001910-b47e9670bef48c3239e8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000000900-87b7090f084f60a7c8cc
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-251.41359
predicted
DeepCCS 1.0 (2019)
[M+H]+253.23384
predicted
DeepCCS 1.0 (2019)
[M+Na]+259.22366
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.489 mg/mLALOGPS
logP1.66ALOGPS
logP0.58Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.37Chemaxon
pKa (Strongest Basic)7.11Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area206.02 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity203.19 m3·mol-1Chemaxon
Polarizability81.22 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon