Cas no 83777-00-8 (Iturin A-4)
Iturin A-4 structure
Product Name:Iturin A-4
CAS No:83777-00-8
MF:C49H76N12O14
MW:1057.19975185394
CID:1812735
PubChem ID:13420691
Update Time:2024-03-01
Iturin A-4 Chemical and Physical Properties
Names and Identifiers
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- Iturin A-4
- AKOS040734266
- NCGC00385300-01!3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
- 83777-00-8
- Iturin A4
-
- Inchi： 1S/C49H76N12O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)
- InChI Key： VOKIDQKEGUPZBD-UHFFFAOYSA-N
- SMILES： CC(CCCCCCCCCC1NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C2N(CCC2)C(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC2C=CC(O)=CC=2)NC(=O)C(CC(=O)N)NC(=O)C1)C
Computed Properties
- Exact Mass: 1056.56039514g/mol
- Monoisotopic Mass: 1056.56039514g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 13
- Hydrogen Bond Acceptor Count: 26
- Heavy Atom Count: 75
- Rotatable Bond Count: 22
- Complexity: 2020
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 8
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.502
- Topological Polar Surface Area: 437?2
Iturin A-4 Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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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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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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