Cas no 66086-99-5 ( )
structure
Product Name:
CAS No:66086-99-5
MF:C42H50N4O5
MW:690.87021112442
CID:963251
PubChem ID:5477055
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- N-DEMETHYLCONODURAMINE B640243K425
- Gabunamine
- NSC-288652
- 66086-99-5
- NSC288652
-
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- Inchi： 1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-16-29(35(49-3)18-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27-,30+,34+,36?,39-,42+/m0/s1
- InChI Key： PIUQMWWFBLVDEE-WNZMBYOVSA-N
- SMILES： CC[C@@H]1[C@@H]2N3CCC4C5C(=CC(=C([C@@H]6C7NC8C(C=7C[C@H]7NC/C(/[C@@H](C7C(OC)=O)C6)=C/C)=CC=CC=8)C=5)OC)NC=4[C@]2(C(OC)=O)C[C@@H](C3)C1
Computed Properties
- Exact Mass: 690.378
- Monoisotopic Mass: 690.378
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 51
- Rotatable Bond Count: 7
- Complexity: 1370
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 8
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 109A^2
- XLogP3: 4.522
Experimental Properties
- Density: 1.32
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.677
Related Literature
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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