Cas no 31199-55-0 (Thalmelatidine)
Thalmelatidine structure
Product Name:Thalmelatidine
CAS No:31199-55-0
MF:C42H48N2O10
MW:740.83793258667
CID:305735
PubChem ID:56842063
Update Time:2024-02-29
Thalmelatidine Chemical and Physical Properties
Names and Identifiers
-
- 4H-Dibenzo[de,g]quinoline,9-[4,5-dimethoxy-2-[[(6S)-6,7,8,9-tetrahydro-4-methoxy-7-methyl-1,3-dioxolo[4,5-f]isoquinolin-6-yl]methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-,(6aS)-
- (6S)-6-[[2-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-yl]oxy]-4,5-dimethoxyphenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline
- 1,3-Dioxolo[4,5-f]isoquinoline, 4H-dibenzo[de,g]quinoline deriv.
- 4H-Dibenzo[de,g]quinoline,9-[4,5-dimethoxy-2-[(6,7,8,9-tetrahydro-4-methoxy-7-methyl-1,3-dioxolo[4,5-f]isoquinolin-6-yl)methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-,[S-(R*,R*)]-
- Thalmelatidine
- 31199-55-0
- 4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((6,7,8,9-tetrahydro-4-methoxy-7-methyl-1,3-dioxolo(4,5-f)isoquinolin-6-yl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-
- DTXSID20185126
-
- Inchi： 1S/C42H48N2O10/c1-43-12-10-24-27(19-35(48-6)40-39(24)52-21-53-40)28(43)15-23-17-31(45-3)33(47-5)20-30(23)54-34-16-22-14-29-36-25(11-13-44(29)2)38(49-7)42(51-9)41(50-8)37(36)26(22)18-32(34)46-4/h16-20,28-29H,10-15,21H2,1-9H3/t28-,29-/m0/s1
- InChI Key： YYZACKWTIGSSRG-VMPREFPWSA-N
- SMILES： O(C)C1=C(C(=C2C3C=C(C(=CC=3C[C@H]3C2=C1CCN3C)OC1=CC(=C(C=C1C[C@H]1C2=CC(=C3C(=C2CCN1C)OCO3)OC)OC)OC)OC)OC)OC
Computed Properties
- Exact Mass: 188.156501
- Monoisotopic Mass: 188.156501
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 54
- Rotatable Bond Count: 11
- Complexity: 1230
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 98.8
- XLogP3: 6.5
Thalmelatidine Related Literature
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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