11-Benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(2-methylpropyl)-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-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone

HCID 4693

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Basic information

CAS: 81098-23-9
Standard SMILES: CCC(C)C1NC(=O)c2csc(n2)C(C)NC(=O)C2N=C(OC2C)C(CC(C)C)NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)C2N=C1OC2C
InChIKey: FDAPKNJHIHKHDM-UHFFFAOYSA-N
Molecular formula: C38H48N8O6S2
Average molar mass: 777 g/mol
Monoisotopic mass: 776.31382363

Names & identifiers

Preferred name: 11-Benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(2-methylpropyl)-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-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
IUPAC: 11-benzyl-4-butan-2-yl-7,21,25-trimethyl-18-(2-methylpropyl)-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

Names & synonyms

11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(2-methylpropyl)-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-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone81098-23-9DTXSID9010017696,20-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-18-((1S)-1-methylpropyl)-4-(2-methylpropyl)-25-(phenylmethyl)-, (4S,7R,8S,11R,18S,21R,22S,25R)-Ulithiacyclamide, 1,15-de(dithiobis(methylene))-8,22-dide(2-methylpropyl)-8-methyl-15-(1-methylpropyl)-1-(2-methylpropyl)-22-(phenylmethyl)-, (1S,8R,15S(S),22R)-11-Benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(2-methylpropyl)-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-tetrol11-benzyl-4-butan-2-yl-7,21,25-trimethyl-18-(2-methylpropyl)-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-tetrone6,20-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-18-(1-methylpropyl)-4-(2-methylpropyl)-25-(phenylmethyl)-, (4S-(4R*,7S*,8R*,11S*,18R*(R*),21S*,22R*,25S*))-6-Benzyl-10-(butan-2-yl)-1~5~,9~5~,14-trimethyl-2-(2-methylpropyl)-3,7,11,15-tetraaza-1(2,4),9(4,2)-di([1,3]oxazola)-5,13(4,2)-di([1,3]thiazola)cyclohexadecaphane-3,7,11,15-tetraene-4,8,12,16-tetrol

Database identifiers

CAS: 81098-23-9
PubChem CID: 4693
DTXSID: DTXSID901001769

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 242 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 12
Rotatable bonds: 6
Heavy atoms: 54
Formal charge: 0
Complexity: 1,440

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