Metabolite Trabectedin metabolite M9

Name

Trabectedin metabolite M9

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 749.827
Monoisotopic: 749.261829923

Chemical Formula

C₃₈H₄₃N₃O₁₁S

InChI Key

WMQKTHWOQUOPDO-BUURXMNCSA-N

InChI

InChI=1S/C38H43N3O11S/c1-15-9-19-10-21-36(47)41-22-13-51-37(48)38(20-12-24(49-5)23(43)11-18(20)7-8-39-38)14-53-35(29(41)28(40(21)4)25(19)32(46)33(15)50-6)27-26(22)31(45)30(44)16(2)34(27)52-17(3)42/h9,11-12,21-22,28-29,35-36,39,43-47H,7-8,10,13-14H2,1-6H3/t21-,22-,28+,29+,35+,36-,38+/m0/s1

IUPAC Name

(1R,2R,3R,11S,12S,14R,23R)-5,6',12,16,17-pentahydroxy-6,7'-dimethoxy-7,18,27-trimethyl-24-oxo-3',4'-dihydro-2'H-25-oxa-21-thia-13,27-diazaspiro[hexacyclo[12.6.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,20}]heptacosane-23,1'-isoquinoline]-4,6,8,15,17,19-hexaen-19-yl acetate

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(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C(O)C(O)=C(C)C(OC(C)=O)=C31

Reactions

Trabectedin

Trabectedin metabolite M9

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0zg0-0090000000-dff4d2fb0e00dd982803
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0000000900-f545deb370ad327ef435
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1000000900-6e510e1ba540021c3b75
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000001900-df5d8bca3bc5c031397a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0000001900-d1ea4e243bd02498c2d1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fc4-0100008900-0f459c583e1154c6c237
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ac0-0120015900-2479b055f74cf88cc58c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	250.21468	predicted	DeepCCS 1.0 (2019)
[M+H]+	252.03957	predicted	DeepCCS 1.0 (2019)
[M+Na]+	257.7975	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.638 mg/mL	ALOGPS
logP	2.21	ALOGPS
logP	3.79	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.62	Chemaxon
pKa (Strongest Basic)	7.21	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	190.72 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	195.12 m³·mol^-1	Chemaxon
Polarizability	76.37 Å³	Chemaxon
Number of Rings	8	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 M9

Structure for Trabectedin metabolite M9

Collision Cross Sections (CCS)