Metabolite 4-0-deacetyl Vinorelbine

Name

4-0-deacetyl Vinorelbine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 748.921
Monoisotopic: 748.38360003

Chemical Formula

C₄₄H₅₂N₄O₇

InChI Key

MAWFOZCPDWUEFB-YFGPVRCBSA-N

InChI

InChI=1S/C44H52N4O7/c1-7-27-20-28-22-43(39(50)53-5,35-31(25-47(23-27)24-28)30-12-9-10-13-33(30)45-35)29-14-15-34-32(21-29)42-17-19-48-18-11-16-41(8-2,36(42)48)38(55-26(3)49)44(52,40(51)54-6)37(42)46(34)4/h9-16,20-21,28,36-38,45,52H,7-8,17-19,22-25H2,1-6H3/t28-,36-,37+,38+,41+,42+,43-,44-/m0/s1

IUPAC Name

methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-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

[H][C@@]12N(C)C3=CC=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC

Reactions

Vinorelbine

4-0-deacetyl Vinorelbine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-0000005900-1b2c8a3b2c681d9ced5b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2000009100-f7af51bfeb7afeb0b1e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002k-0000019500-8851514af4a139039b4b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-9000006100-4d463ac5d8cf69fd7d4d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0120009000-46361bc59484031dbb36
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06vu-4040019000-8c33c27aa6b262bf39c8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	258.54306	predicted	DeepCCS 1.0 (2019)
[M+H]+	260.0989	predicted	DeepCCS 1.0 (2019)
[M+Na]+	267.02652	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00945 mg/mL	ALOGPS
logP	4.42	ALOGPS
logP	4.81	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.87	Chemaxon
pKa (Strongest Basic)	8.78	Chemaxon
Physiological Charge	2	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	124.64 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	210.52 m³·mol^-1	Chemaxon
Polarizability	81.42 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 4-0-deacetyl Vinorelbine

Structure for 4-0-deacetyl Vinorelbine

Collision Cross Sections (CCS)