Metabolite 4-0-deacetyl Vinorelbine
- Name
- 4-0-deacetyl Vinorelbine
- Description
- Not Available
- Structure
- 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 258.54306 predictedDeepCCS 1.0 (2019) [M+H]+ 260.0989 predictedDeepCCS 1.0 (2019) [M+Na]+ 267.02652 predictedDeepCCS 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