Metabolite 4-O-deacetylvinflunine

Name

4-O-deacetylvinflunine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 774.907
Monoisotopic: 774.380406356

Chemical Formula

C₄₃H₅₂F₂N₄O₇

InChI Key

KOJZALZUYVNBEK-SQUPDNBXSA-N

InChI

InChI=1S/C43H52F2N4O7/c1-7-40-13-10-15-49-16-14-41(34(40)49)28-18-29(32(54-4)19-31(28)47(3)35(41)43(53,36(40)50)38(52)56-6)42(37(51)55-5)20-24-17-25(39(2,44)45)22-48(21-24)23-27-26-11-8-9-12-30(26)46-33(27)42/h8-13,18-19,24-25,34-36,46,50,53H,7,14-17,20-23H2,1-6H3/t24-,25+,34-,35+,36+,40+,41+,42-,43-/m0/s1

IUPAC Name

methyl (1R,9R,10S,11R,12R,19R)-4-[(1R,12S,14S,16R)-16-(1,1-difluoroethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate

SMILES

CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)C1=CC(OC)=C(C=C41)[C@]1(C[C@@H]3C[C@H](C[N@@](C3)CC3=C1NC1=CC=CC=C31)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2O)C(=O)OC

Reactions

Vinflunine

4-O-deacetylvinflunine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000000900-93ef2bdf0b081fe494ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06yn-0000009500-bb5143e1e048391f100b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0001002900-ce290ffd35b921f272dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000009200-1af76267311dcf947705
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udj-0109313200-73d791c083f88770222b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0002029500-c25d74f41474f8d2a846

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	278.26825	predicted	DeepCCS 1.0 (2019)
[M+H]+	279.99228	predicted	DeepCCS 1.0 (2019)
[M+Na]+	286.322	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0191 mg/mL	ALOGPS
logP	4.17	ALOGPS
logP	4.2	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.9	Chemaxon
pKa (Strongest Basic)	8.48	Chemaxon
Physiological Charge	2	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	127.8 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	207.38 m³·mol^-1	Chemaxon
Polarizability	81.89 Å³	Chemaxon
Number of Rings	9	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 4-O-deacetylvinflunine

Structure for 4-O-deacetylvinflunine

Collision Cross Sections (CCS)