CID 159503499

C140H195BBrCl4F6N32O26S — CID 159503499

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.O=CC(F)(F)F.[B]=NS
InChIInChI=1S/C37H53ClN8O7.C36H50BrClN8O7.C36H51ClN8O7.C23H30ClN7O.C4H8O.C2HF3O2.C2HF3O.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;3-2(4,5)1-6;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);1H;3H/t22-,27+;20-,25+;21-,27+;14-,20+;;;;/m0000..../s1
InChIKeyJXGXKLSAGXPCQM-PDRHZLSMSA-N
MW3120.88 g/mol
LogP28.05
Rot. Bonds19

About CID 159503499

CID 159503499 (PubChem CID 159503499) has the molecular formula C140H195BBrCl4F6N32O26S and a molecular weight of 3120.88 g/mol.

Molecular Properties

Compound NameCID 159503499
PubChem CID159503499
Molecular FormulaC140H195BBrCl4F6N32O26S
Molecular Weight3120.88 g/mol
Exact Mass3116.26
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.O=CC(F)(F)F.[B]=NS
InChIInChI=1S/C37H53ClN8O7.C36H50BrClN8O7.C36H51ClN8O7.C23H30ClN7O.C4H8O.C2HF3O2.C2HF3O.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;3-2(4,5)1-6;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);1H;3H/t22-,27+;20-,25+;21-,27+;14-,20+;;;;/m0000..../s1
InChIKeyJXGXKLSAGXPCQM-PDRHZLSMSA-N
XLogP28.05
TPSA671.19 Ų
H-Bond Donors7
H-Bond Acceptors51
Rotatable Bonds19
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003120.88
LogP ≤ 528.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 159503499?
The IUPAC name of CID 159503499 (CID 159503499) is not available.
What is the SMILES notation for CID 159503499?
The canonical SMILES for CID 159503499 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.O=CC(F)(F)F.[B]=NS.
What is the InChIKey of CID 159503499?
The InChIKey is JXGXKLSAGXPCQM-PDRHZLSMSA-N. The full InChI is InChI=1S/C37H53ClN8O7.C36H50BrClN8O7.C36H51ClN8O7.C23H30ClN7O.C4H8O.C2HF3O2.C2HF3O.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;3-2(4,5)1-6;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);1H;3H/t22-,27+;20-,25+;21-,27+;14-,20+;;;;/m0000..../s1.
What are the key properties of CID 159503499?
CID 159503499 has a molecular weight of 3120.88 g/mol, XLogP of 28.05, 19 rotatable bonds, 7 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159503499 is sourced from PubChem (CID 159503499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).