NameTrabectedin metabolite M8a
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 805.847
Monoisotopic: 805.251659167
Chemical FormulaC40H43N3O13S
InChI KeyJJILVPKJCPIGNI-KCWBHSHFNA-N
InChI
InChI=1/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+/s2
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[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-7-yl]acetic acid
SMILES
[H][[email protected]@]12[[email protected]@H]3SC[[email protected]]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[[email protected]](N1[[email protected]@H](O)[[email protected]@H]1CC4=CC(CC(O)=O)=C(OC)C(O)=C4[[email protected]]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
Reactions
SubstrateEnzymesProduct
Trabectedin
Not Available
Trabectedin metabolite M8aDetails
Trabectedin metabolite M8a
Not Available
Trabectedin metabolite M16eDetails
Predicted Properties
PropertyValueSource
Water Solubility0.489 mg/mLALOGPS
logP1.66ALOGPS
logP0.54ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)7.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area206.02 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity203.19 m3·mol-1ChemAxon
Polarizability80.68 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon