CID 158475993

C86H96Cl2F16N24O18S15 — CID 158475993

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccnc(OCC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccnc(OCC(F)(F)F)n1.O=C(Nc1ccnc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C27H24F4N8O4.C16H20F4N4O4.C16H14N4O3.C11H12F4N4O2.C10H16FNO4.C6H6F3N3O.2ClH.S5.S4.S3.S2.H2S/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31;1-15(2,3)28-14(26)24-7-9(17)6-10(24)12(25)22-11-4-5-21-13(23-11)27-8-16(18,19)20;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;12-6-3-7(17-4-6)9(20)18-8-1-2-16-10(19-8)21-5-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6(8,9)3-13-5-11-2-1-4(10)12-5;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42);4-5,9-10H,6-8H2,1-3H3,(H,21,22,23,25);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,17H,3-5H2,(H,16,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,10,11,12);2*1H;;;;;1H2/t18-,21+;9-,10+;;2*6-,7+;;;;;;;;/m11.11......../s1
InChIKeyUECISVYMDMBRMQ-ONDBVEEISA-N
MW2609.74 g/mol
LogP12.50
Rot. Bonds23

About CID 158475993

CID 158475993 (PubChem CID 158475993) has the molecular formula C86H96Cl2F16N24O18S15 and a molecular weight of 2609.74 g/mol.

Molecular Properties

Compound NameCID 158475993
PubChem CID158475993
Molecular FormulaC86H96Cl2F16N24O18S15
Molecular Weight2609.74 g/mol
Exact Mass2606.23
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccnc(OCC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccnc(OCC(F)(F)F)n1.O=C(Nc1ccnc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C27H24F4N8O4.C16H20F4N4O4.C16H14N4O3.C11H12F4N4O2.C10H16FNO4.C6H6F3N3O.2ClH.S5.S4.S3.S2.H2S/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31;1-15(2,3)28-14(26)24-7-9(17)6-10(24)12(25)22-11-4-5-21-13(23-11)27-8-16(18,19)20;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;12-6-3-7(17-4-6)9(20)18-8-1-2-16-10(19-8)21-5-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6(8,9)3-13-5-11-2-1-4(10)12-5;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42);4-5,9-10H,6-8H2,1-3H3,(H,21,22,23,25);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,17H,3-5H2,(H,16,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,10,11,12);2*1H;;;;;1H2/t18-,21+;9-,10+;;2*6-,7+;;;;;;;;/m11.11......../s1
InChIKeyUECISVYMDMBRMQ-ONDBVEEISA-N
XLogP12.50
TPSA540.72 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds23
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002609.74
LogP ≤ 512.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 158475993?
The IUPAC name of CID 158475993 (CID 158475993) is not available.
What is the SMILES notation for CID 158475993?
The canonical SMILES for CID 158475993 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccnc(OCC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccnc(OCC(F)(F)F)n1.O=C(Nc1ccnc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 158475993?
The InChIKey is UECISVYMDMBRMQ-ONDBVEEISA-N. The full InChI is InChI=1S/C27H24F4N8O4.C16H20F4N4O4.C16H14N4O3.C11H12F4N4O2.C10H16FNO4.C6H6F3N3O.2ClH.S5.S4.S3.S2.H2S/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31;1-15(2,3)28-14(26)24-7-9(17)6-10(24)12(25)22-11-4-5-21-13(23-11)27-8-16(18,19)20;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;12-6-3-7(17-4-6)9(20)18-8-1-2-16-10(19-8)21-5-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6(8,9)3-13-5-11-2-1-4(10)12-5;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42);4-5,9-10H,6-8H2,1-3H3,(H,21,22,23,25);3-7H,8H2,1-2H3,(H,22,23);1-2,6-7,17H,3-5H2,(H,16,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,10,11,12);2*1H;;;;;1H2/t18-,21+;9-,10+;;2*6-,7+;;;;;;;;/m11.11......../s1.
What are the key properties of CID 158475993?
CID 158475993 has a molecular weight of 2609.74 g/mol, XLogP of 12.50, 23 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158475993 is sourced from PubChem (CID 158475993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).