Cas no 152273-68-2 (Cylindricine B)
Cylindricine B structure
Product Name:Cylindricine B
CAS No:152273-68-2
MF:C19H32ClNO
MW:325.921g/molg/mol
CID:156933
Update Time:2024-03-01
Cylindricine B Chemical and Physical Properties
Names and Identifiers
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- Benzo[i]quinolizin-8(8aH)-one,3-chloro-6-hexyldecahydro-, (3R,6R,8aS,12aS)-rel- (9CI)
- Benzo[i]quinolizin-8(8aH)-one,3-chloro-6-hexyldecahydro-, (3a,6b,8ab,12aS*)-
- Cylindricine B
- rel-(3S,5R,6S,8aR,12aR)-3-Chloro-6-hexylperhydropyrido[2,1-j]quinolin-8-one
- CID 100951702
- Benzo[i]quinolizin-8(8aH)-one, 3-chloro-6-hexyldecahydro-, (3R,6R,8aS,12aS)-rel- (9CI)
-
- Inchi： 1S/C19H32ClNO/c1-2-3-4-5-8-16-13-18(22)17-9-6-7-11-19(17)12-10-15(20)14-21(16)19/h15-17H,2-14H2,1H3/t15-,16-,17-,19+/m0/s1
- InChI Key： GMYMXBPMBUGRPG-LSTDLKDCSA-N
- SMILES： Cl[C@H]1CC[C@]23CCCC[C@H]2C(C[C@H](CCCCCC)N3C1)=O
Computed Properties
- Exact Mass: 325.217
- Monoisotopic Mass: 325.217
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 22
- Rotatable Bond Count: 5
- Complexity: 399
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 20.3
Experimental Properties
- Density: 1.07±0.1 g/cm3(Predicted)
- Boiling Point: 453.6±40.0 °C(Predicted)
- pka: 6.56±0.60(Predicted)
Cylindricine B Related Literature
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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