Metabolite Trabectedin metabolite M16e

Name

Trabectedin metabolite M16e

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CU54N2VK4N

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[12.9.6.1^{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-7-yl]acetic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k9i-0000000940-12efa3efa8b3a45c0188
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zgl-0000000930-eb21633f958e64ba5bc3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0000000910-9d9caaa4d738f548c6a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pbc-0000000910-3d6a293be02905405026
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gx0-0000002900-980201429a86dcee4633
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-0000000900-f1a53a0e96f16ba296f7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	248.18427	predicted	DeepCCS 1.0 (2019)
[M+H]+	250.00916	predicted	DeepCCS 1.0 (2019)
[M+Na]+	255.8698	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.282 mg/mL	ALOGPS
logP	1.67	ALOGPS
logP	0.23	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.28	Chemaxon
pKa (Strongest Basic)	6.26	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	202.86 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	201.91 m³·mol^-1	Chemaxon
Polarizability	79.71 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	Yes	Chemaxon

Metabolite Trabectedin metabolite M16e

Structure for Trabectedin metabolite M16e

Collision Cross Sections (CCS)