Metabolite Trabectedin metabolite 16c

Name

Trabectedin metabolite 16c

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

FH953C3STD

CAS number

Not Available

Weight

Average: 747.811
Monoisotopic: 747.246179859

Chemical Formula

C₃₈H₄₁N₃O₁₁S

InChI Key

SEGZXEPQDIKMHQ-BUURXMNCSA-N

InChI

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

SMILES

[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(O)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31

Reactions

Trabectedin

Trabectedin metabolite 16c

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0zgr-0090000100-6d0ffb22aae26aded01a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000000900-58b23076e2e2fdd0de5e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0000002900-7ff8acd4e13218756c3c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00l2-0000003900-95e3392f442807c1638f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000002900-2f8aa414195b793fe8b0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dm-0600017900-00badd867d8906539531
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0g7s-0000015900-d58ea766cadcc17a3900

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	247.06174	predicted	DeepCCS 1.0 (2019)
[M+H]+	248.88664	predicted	DeepCCS 1.0 (2019)
[M+Na]+	254.66017	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.561 mg/mL	ALOGPS
logP	1.95	ALOGPS
logP	4.05	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.07	Chemaxon
pKa (Strongest Basic)	7.19	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	179.72 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	192.44 m³·mol^-1	Chemaxon
Polarizability	76.1 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 16c

Structure for Trabectedin metabolite 16c

Collision Cross Sections (CCS)