Cas no 78779-58-5 (Vincaleukoblastine,4'-deoxy-1',4'-epoxy-, (1'b)- (9CI))
78779-58-5 structure
Product Name:Vincaleukoblastine,4'-deoxy-1',4'-epoxy-, (1'b)- (9CI)
CAS No:78779-58-5
MF:C46H56N4O9
MW:808.958252906799
CID:572446
PubChem ID:156951
Update Time:2025-04-19
Vincaleukoblastine,4'-deoxy-1',4'-epoxy-, (1'b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Vincaleukoblastine,4'-deoxy-1',4'-epoxy-, (1'b)- (9CI)
- catharanthamine
- CATHARANTHUS ROSEUS ALKALOID B99752 F192
- 78779-58-5
- NSC 304422
- Vincaleukoblastine, 4'-deoxy-1',4'-epoxy-, (1'beta)-
- methyl 4-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-1-ethyl-2-oxa-6,16-diazapentacyclo[14.3.1.03,18.05,13.07,12]icosa-5(13),7,9,11-tetraene-4-carboxylate
-
- Inchi： 1S/C46H56N4O9/c1-8-42-23-27-24-49(25-42)19-15-29-28-13-10-11-14-32(28)47-35(29)45(36(27)59-42,40(52)56-6)31-21-30-33(22-34(31)55-5)48(4)38-44(30)17-20-50-18-12-16-43(9-2,37(44)50)39(58-26(3)51)46(38,54)41(53)57-7/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3
- InChI Key： KMWVJRBQGMUMID-UHFFFAOYSA-N
- SMILES： O(C(C)=O)C1C(C(=O)OC)(C2C3(C4C=C(C(=CC=4N2C)OC)C2(C(=O)OC)C4=C(C5C=CC=CC=5N4)CCN4CC5(CC)CC(C4)C2O5)CCN2CC=CC1(CC)C23)O
Computed Properties
- Exact Mass: 808.404729
- Monoisotopic Mass: 808.404729
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 59
- Rotatable Bond Count: 10
- Complexity: 1750
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 10
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.7
- Topological Polar Surface Area: 143
Experimental Properties
- Density: 1.39
- Refractive Index: 1.677
- PSA: 143.10000
- LogP: 3.94810
Vincaleukoblastine,4'-deoxy-1',4'-epoxy-, (1'b)- (9CI) Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
78779-58-5 (Vincaleukoblastine,4'-deoxy-1',4'-epoxy-, (1'b)- (9CI)) Related Products
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