Cas no 5130-80-3 ( )
structure
Product Name:
CAS No:5130-80-3
MF:C43H52N4O6
MW:720.896191596985
CID:935152
PubChem ID:5474776
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- VOACORINE
- (20S)-20-Hydroxy-12-methoxy-13-((13R,16S)-16-methoxycarbonyl-17-nor-vobasan-3-yl)-ibogamin-18-carbonsaeure-methylester
- (20S)-20-hydroxy-12-methoxy-13-((13R,16S)-16-methoxycarbonyl-17-nor-vobasan-3-yl)-ibogamine-18-carboxylic acid methyl ester
- 20-hydroxy-12-methoxy-13-(16-methoxycarbonyl-17-nor-vobasan-3-yl)-ibogamine-18-carboxylic acid methyl ester
- Epivoacorin
- Nsc92072
- 4835-65-8
- NSC-92072
- 5130-80-3
- EPIVOACORINE B811157K089
- NSC288656
- NSC-288656
-
-
- Inchi： 1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7-
- InChI Key： UIEKMUULTFWIHX-VAPIAZESSA-N
- SMILES： COC(C1C2/C(=C\C)/CN(C1CC1C3C(=CC=CC=3)NC=1C(C1=C(OC)C=C3C(NC4C5(C(OC)=O)CC6CC(C5N(C6)CCC=43)C(O)C)=C1)C2)C)=O
Computed Properties
- Exact Mass: 720.38900
- Monoisotopic Mass: 720.38868539g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 53
- Rotatable Bond Count: 7
- Complexity: 1440
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 9
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.9
- Topological Polar Surface Area: 120?2
Experimental Properties
- PSA: 120.12000
- LogP: 5.33550
Related Literature
-
Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
-
Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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