Cas no 81120-74-3 (11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone)
![11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone structure](https://ossimg.kuujia.com/scimg/81500/81120-74-3x500.png)
81120-74-3 structure
Product Name:11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
CAS No:81120-74-3
MF:C37H46N8O6S2
MW:762.941145420074
CID:1801976
PubChem ID:157786
Update Time:2025-04-21
11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone Chemical and Physical Properties
Names and Identifiers
-
- 11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
- PATELLAMIDE C
- 81120-74-3
- 6,20-Dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetrone,7,11,21-trimethyl-4-(1-methylethyl)-18-((1S)-1-methylpropyl)-25-(phenylmethyl)-, (4S,7R,8S,11R,18S,21R,22S,25R)-
- 11-Benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol
- Ulithiacyclamide, 1,15-de(dithiobis(methylene))-8,22-dide(2-methylpropyl)-8-methyl-1-(1-methylethyl)-15-(1-methylpropyl)-22-(phenylmethyl)-, (1S,8R,15S(S),22R)-
- DTXSID801001792
- 6,20-Dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetrone, 7,11,21-trimethyl-4-(1-methylethyl)-18-(1-methylpropyl)-25-(phenylmethyl)-, (4S-(4R*,7S*,8R*,11S*,18R*(R*),21S*,22R*,25S*))-
- CHEMBL501924
- (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-7,21,25-trimethyl-18-propan-2-yl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
- SCHEMBL17251953
- Q27149216
- CHEBI:80064
-
- Inchi： 1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)
- InChI Key： CFXBLGFMQUFLKS-UHFFFAOYSA-N
- SMILES： S1C=C2C(NC(C3=NC(C(NC(C)C4=NC(=CS4)C(NC(C4=NC(C(NC(C1=N2)CC1C=CC=CC=1)=O)C(C)O4)C(C)CC)=O)=O)C(C)O3)C(C)C)=O
Computed Properties
- Exact Mass: 762.29817356g/mol
- Monoisotopic Mass: 762.29817356g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 53
- Rotatable Bond Count: 5
- Complexity: 1430
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 9
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5
- Topological Polar Surface Area: 242?2
11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone Related Literature
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Patricia A. A. M. Vaz,Jo?o Rocha,Artur M. S. Silva New J. Chem., 2016,40, 8198-8201
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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