CID 157076437

C99H161F3N24O16S2 — CID 157076437

IUPAC—
SMILESC.CC(C)(O)c1ncc(O)cn1.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.N[C@@H]1C[C@@H]2CNC[C@@H]21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H33FN4O8S2.C29H35FN8O4.C24H27FN8O2.C7H10N2O2.C6H12N2.CH4.20H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-28(2,3)42-27(39)37(6)20-9-15(30)8-17-21-23(34-22(17)20)35-26(41-16-10-32-25(33-11-16)29(4,5)40)36-24(21)38-12-14-7-19(31)18(14)13-38;1-24(2,34)22-28-7-13(8-29-22)35-23-31-20-18(14-5-12(25)6-17(27-3)19(14)30-20)21(32-23)33-9-11-4-16(26)15(11)10-33;1-7(2,11)6-8-3-5(10)4-9-6;7-6-1-4-2-8-3-5(4)6;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,14,18-19,40H,7,12-13,31H2,1-6H3,(H,34,35,36);5-8,11,15-16,27,34H,4,9-10,26H2,1-3H3,(H,30,31,32);3-4,10-11H,1-2H3;4-6,8H,1-3,7H2;1H4;20*1H/t;14-,18+,19-;11-,15+,16-;;4-,5+,6-;;;;;;;;;;;;;;;;;;;;;/m.11.1...................../s1/i;;;;;;19*1+1D;1+1
InChIKeyADAHUNZMGIGLPD-PZBPYYCKSA-N
MW2103.89 g/mol
LogP18.20
Rot. Bonds20

About CID 157076437

CID 157076437 (PubChem CID 157076437) has the molecular formula C99H161F3N24O16S2 and a molecular weight of 2103.89 g/mol.

Molecular Properties

Compound NameCID 157076437
PubChem CID157076437
Molecular FormulaC99H161F3N24O16S2
Molecular Weight2103.89 g/mol
Exact Mass2102.44
IUPAC Name—
SMILESC.CC(C)(O)c1ncc(O)cn1.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.N[C@@H]1C[C@@H]2CNC[C@@H]21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H33FN4O8S2.C29H35FN8O4.C24H27FN8O2.C7H10N2O2.C6H12N2.CH4.20H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-28(2,3)42-27(39)37(6)20-9-15(30)8-17-21-23(34-22(17)20)35-26(41-16-10-32-25(33-11-16)29(4,5)40)36-24(21)38-12-14-7-19(31)18(14)13-38;1-24(2,34)22-28-7-13(8-29-22)35-23-31-20-18(14-5-12(25)6-17(27-3)19(14)30-20)21(32-23)33-9-11-4-16(26)15(11)10-33;1-7(2,11)6-8-3-5(10)4-9-6;7-6-1-4-2-8-3-5(4)6;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,14,18-19,40H,7,12-13,31H2,1-6H3,(H,34,35,36);5-8,11,15-16,27,34H,4,9-10,26H2,1-3H3,(H,30,31,32);3-4,10-11H,1-2H3;4-6,8H,1-3,7H2;1H4;20*1H/t;14-,18+,19-;11-,15+,16-;;4-,5+,6-;;;;;;;;;;;;;;;;;;;;;/m.11.1...................../s1/i;;;;;;19*1+1D;1+1
InChIKeyADAHUNZMGIGLPD-PZBPYYCKSA-N
XLogP18.20
TPSA555.85 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002103.89
LogP ≤ 518.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 157076437?
The IUPAC name of CID 157076437 (CID 157076437) is not available.
What is the SMILES notation for CID 157076437?
The canonical SMILES for CID 157076437 is C.CC(C)(O)c1ncc(O)cn1.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.N[C@@H]1C[C@@H]2CNC[C@@H]21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 157076437?
The InChIKey is ADAHUNZMGIGLPD-PZBPYYCKSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C29H35FN8O4.C24H27FN8O2.C7H10N2O2.C6H12N2.CH4.20H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-28(2,3)42-27(39)37(6)20-9-15(30)8-17-21-23(34-22(17)20)35-26(41-16-10-32-25(33-11-16)29(4,5)40)36-24(21)38-12-14-7-19(31)18(14)13-38;1-24(2,34)22-28-7-13(8-29-22)35-23-31-20-18(14-5-12(25)6-17(27-3)19(14)30-20)21(32-23)33-9-11-4-16(26)15(11)10-33;1-7(2,11)6-8-3-5(10)4-9-6;7-6-1-4-2-8-3-5(4)6;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,14,18-19,40H,7,12-13,31H2,1-6H3,(H,34,35,36);5-8,11,15-16,27,34H,4,9-10,26H2,1-3H3,(H,30,31,32);3-4,10-11H,1-2H3;4-6,8H,1-3,7H2;1H4;20*1H/t;14-,18+,19-;11-,15+,16-;;4-,5+,6-;;;;;;;;;;;;;;;;;;;;;/m.11.1...................../s1/i;;;;;;19*1+1D;1+1.
What are the key properties of CID 157076437?
CID 157076437 has a molecular weight of 2103.89 g/mol, XLogP of 18.20, 20 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157076437 is sourced from PubChem (CID 157076437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).