Cas no 12699-00-2 (Unii-9N4285K201)
Unii-9N4285K201 structure
Product Name:Unii-9N4285K201
CAS No:12699-00-2
MF:C58H84N2O18
MW:1097.29017925262
CID:142102
PubChem ID:71586957
Update Time:2024-02-28
Unii-9N4285K201 Chemical and Physical Properties
Names and Identifiers
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- Trichomycin B (9CI) (Related Reference)
- Trichomycin B
- 9N4285K201
- Unii-9N4285K201
- 12699-00-2
- 33-(3-Amino-3,6-dideoxy-b-D-mannopyranosyloxy)-17-(6-(4-aminophenyl)-4-hydroxy-1-methyl-6-oxohexyl)-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
-
- Inchi： 1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35-,36-,37+,40?,42-,43+,44-,45-,46?,48-,49-,51+,52-,53+,54-,55-,57-,58+/m0/s1
- InChI Key： LWTOHQGGAJCWFV-DWWLNLDRSA-N
- SMILES： O1[C@H]2CC(C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H]([C@@H](C)CC[C@@H](CC(C3C=CC(=CC=3)N)=O)O)OC(CC(CCCC(C[C@H](C[C@@H](C[C@@H](C[C@@]1(C[C@@H]([C@H]2C(=O)O)O)O)O)O)O)O)=O)=O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O)N)O |t:4,6,8,10,12,14,16|
Computed Properties
- Exact Mass: 1096.572
- Monoisotopic Mass: 1096.572
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 12
- Hydrogen Bond Acceptor Count: 20
- Heavy Atom Count: 78
- Rotatable Bond Count: 10
- Complexity: 2070
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 16
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 7
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 360
- XLogP3: 1.9
Experimental Properties
- Density: 1.33
- Boiling Point: 1262.666°C at 760 mmHg
- Flash Point: 717.435°C
- Refractive Index: 1.622
Unii-9N4285K201 Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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2. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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