Cas no 81571-39-3 (Vintriptol acid)
Vintriptol acid structure
Product Name:Vintriptol acid
CAS No:81571-39-3
MF:C54H64N6O9
MW:941.120774269104
CID:721527
PubChem ID:71768517
Update Time:2024-03-01
Vintriptol acid Chemical and Physical Properties
Names and Identifiers
-
- Vincaleukoblastine,3-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]carbonyl]-O4-deacetyl-3-de(methoxycarbonyl)-,[3(S)]- (9CI)
- vintriptol acid
- VtrpA
- Vincaleukoblastine, 3-(((1-carboxy-2-(1H-indol-3-yl)ethyl)amino)carbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-, (3(S))-
- Vintriptol acid
-
- Inchi： 1S/C54H64N6O9/c1-6-50(66)26-31-27-53(49(65)69-5,43-35(17-21-59(29-31)30-50)34-14-9-11-16-39(34)56-43)37-24-36-41(25-42(37)68-4)58(3)46-52(36)19-22-60-20-12-18-51(7-2,45(52)60)47(63)54(46,67)48(64)57-40(44(61)62)23-32-28-55-38-15-10-8-13-33(32)38/h8-16,18,24-25,28,31,40,45-47,55-56,63,66-67H,6-7,17,19-23,26-27,29-30H2,1-5H3,(H,57,64)(H,61,62)/t31-,40+,45-,46+,47+,50-,51+,52?,53-,54-/m0/s1
- InChI Key： YABQZSJIGYTYGC-JTDCLCFKSA-N
- SMILES： O[C@]1(C(N[C@@H](C(=O)O)CC2=CNC3C=CC=CC2=3)=O)[C@@H]([C@@]2(C=CCN3CCC4(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: 940.473478
- Monoisotopic Mass: 940.473478
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 7
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 69
- Rotatable Bond Count: 11
- Complexity: 2010
- 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: 2.5
- Topological Polar Surface Area: 204
Experimental Properties
- Density: 1.44
- Refractive Index: 1.732
- PSA: 207.41000
- LogP: 5.32160
Vintriptol acid Related Literature
-
Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
-
Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
-
Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
-
Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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