Metabolite Trabectedin metabolite M8b (ET-729)

Name

Trabectedin metabolite M8b (ET-729)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LZ2LK33748

CAS number

Not Available

Weight

Average: 747.811
Monoisotopic: 747.246179859

Chemical Formula

C₃₈H₄₁N₃O₁₁S

InChI Key

UPGCDKVJPIRNTG-BUURXMNCSA-N

InChI

InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3/t21-,22-,28+,29+,35+,36-,38+/m0/s1

IUPAC Name

(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-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(9),5,7,15,20,22-hexaen-22-yl acetate

SMILES

[H][C@]12[C@@H]3N[C@@H](CC4=C3C(O)=C(OC)C(C)=C4)[C@H](O)N1[C@H]1COC(=O)[C@]3(CS[C@@H]2C2=C(OC(C)=O)C(C)=C4OCOC4=C12)NCCC1=C3C=C(OC)C(O)=C1

Reactions

Trabectedin

Trabectedin metabolite M8b (ET-729)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000000900-db9ca849d29a0d2dcc37
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053s-0000002900-1cd87294c1b3f1b102d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000001900-55b1409e022aa47d8b5d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0200015900-99a2c948363645f30462
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0000001900-400374e3eb617cc7dac5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ul9-0000008900-5f2f993a132b26ed2652

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	258.9903179	predicted	DarkChem Lite v0.1.0
[M-H]-	249.51843	predicted	DeepCCS 1.0 (2019)
[M+H]+	257.0493179	predicted	DarkChem Lite v0.1.0
[M+H]+	251.41386	predicted	DeepCCS 1.0 (2019)
[M+Na]+	256.7123179	predicted	DarkChem Lite v0.1.0
[M+Na]+	257.32727	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 24713272
ChEMBL: CHEMBL506526
ZINC: ZINC000150555718

Predicted Properties

Property	Value	Source
Water Solubility	0.279 mg/mL	ALOGPS
logP	1.83	ALOGPS
logP	3.58	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.28	Chemaxon
pKa (Strongest Basic)	7.74	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	177.51 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	191.63 m³·mol^-1	Chemaxon
Polarizability	75.86 Å³	Chemaxon
Number of Rings	9	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Trabectedin metabolite M8b (ET-729)

Structure for Trabectedin metabolite M8b (ET-729)

Collision Cross Sections (CCS)