Cas no 147395-10-6 (Phakellistatin 1 (9CI))
Phakellistatin 1 (9CI) structure
Product Name:Phakellistatin 1 (9CI)
CAS No:147395-10-6
MF:C45H61N7O8
MW:828.007951498032
CID:175760
PubChem ID:197558
Update Time:2025-04-19
Phakellistatin 1 (9CI) Chemical and Physical Properties
Names and Identifiers
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- Phakellistatin 1 (9CI)
- Phakellistatin 1
- cyclo(L-isoleucylprolyl-L-isoleucyl-L-phenylalanyl-L-prolyl-D-tyrosyl-L-prolyl)
- Cyclo(pro-ile-pro-ile-phe-pro-tyr)
- Cyclo(prolyl-isoleucyl-prolyl-isoleucyl-phenylalanyl-prolyl-tyrosyl)
- Cycloamanide B, 3-L-isoleucine-5-L-proline-6-L-tyrosine-
- (3S,6S,12S,15S,21S,24S)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
- 147395-10-6
-
- Inchi： 1S/C45H61N7O8/c1-5-27(3)37-42(57)47-33(25-29-13-8-7-9-14-29)44(59)50-22-10-15-34(50)39(54)46-32(26-30-18-20-31(53)21-19-30)43(58)51-23-11-16-35(51)41(56)49-38(28(4)6-2)45(60)52-24-12-17-36(52)40(55)48-37/h7-9,13-14,18-21,27-28,32-38,53H,5-6,10-12,15-17,22-26H2,1-4H3,(H,46,54)(H,47,57)(H,48,55)(H,49,56)/t27-,28-,32-,33-,34-,35-,36?,37-,38-/m0/s1
- InChI Key： QKAAFOFCOXIVQV-GWHVZCMOSA-N
- SMILES： O=C1[C@H]([C@@H](C)CC)NC([C@@H]2CCCN2C([C@H](CC2C=CC(=CC=2)O)NC([C@@H]2CCCN2C([C@H](CC2C=CC=CC=2)NC([C@H]([C@@H](C)CC)NC(C2CCCN21)=O)=O)=O)=O)=O)=O
Computed Properties
- Exact Mass: 827.458
- Monoisotopic Mass: 827.458
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 60
- Rotatable Bond Count: 8
- Complexity: 1560
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 1001
- XLogP3: 4.6
- Topological Polar Surface Area: 198?2
Experimental Properties
- Density: 1.3
- Boiling Point: 1147.5°Cat760mmHg
- Flash Point: 647.8°C
- Refractive Index: 1.623
Phakellistatin 1 (9CI) Related Literature
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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4. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
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