Cas no 81571-28-0 (Vinleucinolum)
Vinleucinolum structure
Product Name:Vinleucinolum
CAS No:81571-28-0
MF:C51H69N5O9
MW:896.12167429924
CID:724610
PubChem ID:146159828
Update Time:2024-03-01
Vinleucinolum Chemical and Physical Properties
Names and Identifiers
-
- Vincaleukoblastine,O4-deacetyl-3-de(methoxycarbonyl)-3-[[[(1S,2S)-1-(ethoxycarbonyl)-2-methylbutyl]amino]carbonyl]-
- vinleucinol
- MUJ5BW9BWR
- Vinleucinol [INN]
- VILE
- Vinleucinolum [INN-Latin]
- Vinleucinolum
- (23(1S,2S))-4-Deacetyl-3-((1-carboxy-2-methylbutyl)carbamoyl)-3-de(methoxycarbonyl)vincaleukoblastine, ethyl ester
- Vincaleukoblastine, O(sup 4)-deacetyl-3-de(methoxycarbonyl)-3-(((1-(ethoxycarbonyl)-2-methylbutyl)amino)carbonyl)-, (3(1S,2S))-
- Q27284231
-
- Inchi： 1S/C51H69N5O9/c1-9-30(5)39(41(57)65-12-4)53-45(59)51(62)43-49(20-23-56-21-15-19-48(11-3,42(49)56)44(51)58)34-24-35(38(63-7)25-37(34)54(43)6)50(46(60)64-8)27-31-26-47(61,10-2)29-55(28-31)22-18-33-32-16-13-14-17-36(32)52-40(33)50/h13-17,19,24-25,30-31,39,42-44,52,58,61-62H,9-12,18,20-23,26-29H2,1-8H3,(H,53,59)/t30-,31-,39-,42-,43+,44+,47-,48+,49+,50-,51-/m0/s1
- InChI Key： QSTPFUDHVVIGCL-MIESHYDTSA-N
- SMILES： O[C@]1(C(N[C@H](C(=O)OCC)[C@@H](C)CC)=O)[C@@H]([C@@]2(C=CCN3CC[C@@]4(C5C=C([C@]6(C(=O)OC)C7=C(C8C=CC=CC=8N7)CCN7C[C@](CC)(C[C@H](C7)C6)O)C(=CC=5N(C)[C@H]41)OC)[C@@H]32)CC)O
Computed Properties
- Exact Mass: 895.509529
- Monoisotopic Mass: 895.509529
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 65
- Rotatable Bond Count: 13
- Complexity: 1840
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.1
- Topological Polar Surface Area: 177
- Surface Charge: 0
- Tautomer Count: 2
Experimental Properties
- Refractive Index: 1.652
- PSA: 160.39000
- LogP: 6.15140
Vinleucinolum Related Literature
-
Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
-
Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
-
Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
-
Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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