Metabolite Trabectedin metabolite M16e

Name
Trabectedin metabolite M16e
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 803.831
Monoisotopic: 803.236009103
Chemical Formula
C40H41N3O13S
InChI Key
YHFJTMUFTQMMMD-PSCCWZGDSA-N
InChI
InChI=1S/C40H41N3O13S/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/h8,10,12,22-23,30-31,37,41,45,48H,6-7,9,11,13-15H2,1-5H3,(H,46,47)/t22-,23-,30+,31+,37+,40+/m0/s1
IUPAC Name
2-[(1R,2R,3R,11S,14R,26R)-22-(acetyloxy)-5,6'-dihydroxy-6,7'-dimethoxy-21,30-dimethyl-12,27-dioxo-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]](N1C(=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
Predicted Properties
PropertyValueSource
Water Solubility0.282 mg/mLALOGPS
logP1.67ALOGPS
logP0.21ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)6.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area202.86 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity201.91 m3·mol-1ChemAxon
Polarizability80.19 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon