CID 161300773

C138H194BBrCl4F3N32O25S — CID 161300773

IUPAC—
SMILESC1CCOC1.CCCc1nccc(-c2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(C)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)c(Br)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)c(C)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c1Cl.O=C(O)C(F)(F)F.[B]=NS
InChIInChI=1S/C37H53ClN8O7.C36H50BrClN8O7.C36H51ClN8O7.C23H30ClN7O.C4H8O.C2HF3O2.BHNS/c1-13-45(32(48)52-35(7,8)9)29-24(38)23(14-17-39-29)25-26-30(46(43-25)33(49)53-36(10,11)12)42-28(21(2)40-26)44-18-15-37(16-19-44)20-50-22(3)27(37)41-31(47)51-34(4,5)6;1-12-45(31(48)52-34(6,7)8)27-22(38)21(13-16-39-27)23-24-28(46(43-23)32(49)53-35(9,10)11)42-29(26(37)40-24)44-17-14-36(15-18-44)19-50-20(2)25(36)41-30(47)51-33(3,4)5;1-12-44(31(47)51-34(6,7)8)28-24(37)22(13-16-38-28)25-26-29(45(42-25)32(48)52-35(9,10)11)40-23(19-39-26)43-17-14-36(15-18-43)20-49-21(2)27(36)41-30(46)50-33(3,4)5;1-4-5-16-17(24)15(6-9-26-16)18-19-21(30-29-18)28-22(13(2)27-19)31-10-7-23(8-11-31)12-32-14(3)20(23)25;1-2-4-5-3-1;3-2(4,5)1(6)7;1-2-3/h14,17,22,27H,13,15-16,18-20H2,1-12H3,(H,41,47);13,16,20,25H,12,14-15,17-19H2,1-11H3,(H,41,47);13,16,19,21,27H,12,14-15,17-18,20H2,1-11H3,(H,41,46);6,9,14,20H,4-5,7-8,10-12,25H2,1-3H3,(H,28,29,30);1-4H2;(H,6,7);3H/t22-,27+;20-,25+;21-,27+;14-,20+;;;/m0000.../s1
InChIKeyOTXJUFWXOHWLJP-BLAWIIJKSA-N
MW3022.86 g/mol
LogP27.30
Rot. Bonds19

About CID 161300773

CID 161300773 (PubChem CID 161300773) has the molecular formula C138H194BBrCl4F3N32O25S and a molecular weight of 3022.86 g/mol.

Molecular Properties

Compound NameCID 161300773
PubChem CID161300773
Molecular FormulaC138H194BBrCl4F3N32O25S
Molecular Weight3022.86 g/mol
Exact Mass3018.26
IUPAC Name—
SMILESC1CCOC1.CCCc1nccc(-c2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(C)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)c(Br)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)c(C)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c1Cl.O=C(O)C(F)(F)F.[B]=NS
InChIInChI=1S/C37H53ClN8O7.C36H50BrClN8O7.C36H51ClN8O7.C23H30ClN7O.C4H8O.C2HF3O2.BHNS/c1-13-45(32(48)52-35(7,8)9)29-24(38)23(14-17-39-29)25-26-30(46(43-25)33(49)53-36(10,11)12)42-28(21(2)40-26)44-18-15-37(16-19-44)20-50-22(3)27(37)41-31(47)51-34(4,5)6;1-12-45(31(48)52-34(6,7)8)27-22(38)21(13-16-39-27)23-24-28(46(43-23)32(49)53-35(9,10)11)42-29(26(37)40-24)44-17-14-36(15-18-44)19-50-20(2)25(36)41-30(47)51-33(3,4)5;1-12-44(31(47)51-34(6,7)8)28-24(37)22(13-16-38-28)25-26-29(45(42-25)32(48)52-35(9,10)11)40-23(19-39-26)43-17-14-36(15-18-43)20-49-21(2)27(36)41-30(46)50-33(3,4)5;1-4-5-16-17(24)15(6-9-26-16)18-19-21(30-29-18)28-22(13(2)27-19)31-10-7-23(8-11-31)12-32-14(3)20(23)25;1-2-4-5-3-1;3-2(4,5)1(6)7;1-2-3/h14,17,22,27H,13,15-16,18-20H2,1-12H3,(H,41,47);13,16,20,25H,12,14-15,17-19H2,1-11H3,(H,41,47);13,16,19,21,27H,12,14-15,17-18,20H2,1-11H3,(H,41,46);6,9,14,20H,4-5,7-8,10-12,25H2,1-3H3,(H,28,29,30);1-4H2;(H,6,7);3H/t22-,27+;20-,25+;21-,27+;14-,20+;;;/m0000.../s1
InChIKeyOTXJUFWXOHWLJP-BLAWIIJKSA-N
XLogP27.30
TPSA654.12 Ų
H-Bond Donors7
H-Bond Acceptors50
Rotatable Bonds19
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003022.86
LogP ≤ 527.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161300773?
The IUPAC name of CID 161300773 (CID 161300773) is not available.
What is the SMILES notation for CID 161300773?
The canonical SMILES for CID 161300773 is C1CCOC1.CCCc1nccc(-c2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(C)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)c(Br)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)c(C)nc23)c1Cl.CCN(C(=O)OC(C)(C)C)c1nccc(-c2nn(C(=O)OC(C)(C)C)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c1Cl.O=C(O)C(F)(F)F.[B]=NS.
What is the InChIKey of CID 161300773?
The InChIKey is OTXJUFWXOHWLJP-BLAWIIJKSA-N. The full InChI is InChI=1S/C37H53ClN8O7.C36H50BrClN8O7.C36H51ClN8O7.C23H30ClN7O.C4H8O.C2HF3O2.BHNS/c1-13-45(32(48)52-35(7,8)9)29-24(38)23(14-17-39-29)25-26-30(46(43-25)33(49)53-36(10,11)12)42-28(21(2)40-26)44-18-15-37(16-19-44)20-50-22(3)27(37)41-31(47)51-34(4,5)6;1-12-45(31(48)52-34(6,7)8)27-22(38)21(13-16-39-27)23-24-28(46(43-23)32(49)53-35(9,10)11)42-29(26(37)40-24)44-17-14-36(15-18-44)19-50-20(2)25(36)41-30(47)51-33(3,4)5;1-12-44(31(47)51-34(6,7)8)28-24(37)22(13-16-38-28)25-26-29(45(42-25)32(48)52-35(9,10)11)40-23(19-39-26)43-17-14-36(15-18-43)20-49-21(2)27(36)41-30(46)50-33(3,4)5;1-4-5-16-17(24)15(6-9-26-16)18-19-21(30-29-18)28-22(13(2)27-19)31-10-7-23(8-11-31)12-32-14(3)20(23)25;1-2-4-5-3-1;3-2(4,5)1(6)7;1-2-3/h14,17,22,27H,13,15-16,18-20H2,1-12H3,(H,41,47);13,16,20,25H,12,14-15,17-19H2,1-11H3,(H,41,47);13,16,19,21,27H,12,14-15,17-18,20H2,1-11H3,(H,41,46);6,9,14,20H,4-5,7-8,10-12,25H2,1-3H3,(H,28,29,30);1-4H2;(H,6,7);3H/t22-,27+;20-,25+;21-,27+;14-,20+;;;/m0000.../s1.
What are the key properties of CID 161300773?
CID 161300773 has a molecular weight of 3022.86 g/mol, XLogP of 27.30, 19 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161300773 is sourced from PubChem (CID 161300773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).