Metabolite Romidepsin (active)

Name

Romidepsin (active)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 541.72
Monoisotopic: 541.228028336

Chemical Formula

C₂₅H₃₉N₃O₆S₂

InChI Key

UPCFDQLGZODPFB-BXJZLCHMSA-N

InChI

InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1

IUPAC Name

(3S,6Z,9S,12R,16S)-6-ethylidene-5,8,11-trihydroxy-3,12-bis(propan-2-yl)-16-[(1E)-4-sulfanylbut-1-en-1-yl]-9-(sulfanylmethyl)-1-oxa-4,7,10-triazacyclohexadeca-4,7,10-triene-2,14-dione

SMILES

[H]\C(C)=C1\N=C(O)[C@@]([H])(CS)N=C(O)[C@]([H])(CC(=O)C[C@]([H])(OC(=O)[C@@]([H])(N=C1O)C(C)C)C(\[H])=C(/[H])CCS)C(C)C

Reactions

Romidepsin

Romidepsin (active)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0000090000-ae1b0593308e07beeba6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-0000090000-969e6d91ec2832cfcece
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0000190000-738ad6815673a060d2f4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000390000-672da78cf1b55495d9ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-5000910000-c6adce70bf2560d6de6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01vp-0000900000-41c355c652db581a47c7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	224.29634	predicted	DeepCCS 1.0 (2019)
[M+H]+	226.02005	predicted	DeepCCS 1.0 (2019)
[M+Na]+	232.349	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 25050099
BindingDB: 50354086
ChEMBL: CHEMBL1213490
ZINC: ZINC000100371951

Predicted Properties

Property	Value	Source
Water Solubility	0.00559 mg/mL	ALOGPS
logP	3.71	ALOGPS
logP	3.15	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.32	Chemaxon
pKa (Strongest Basic)	6.58	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	141.14 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	147.06 m³·mol^-1	Chemaxon
Polarizability	0 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Romidepsin (active)

Structure for Romidepsin (active)

Collision Cross Sections (CCS)