CID 160892526

C98H150F3N23O15S2 — CID 160892526

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.[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.C28H32FN7O3.C22H23FN8O.C11H20N2O2.C5H6N2O.18H2/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;1-14-7-18-8-16(14)13-36(18)25-22-20-9-17(29)10-21(35(6)27(37)39-28(3,4)5)23(20)32-24(22)33-26(34-25)38-19-11-30-15(2)31-12-19;1-10-26-7-14(8-27-10)32-22-29-20-18(15-4-12(23)5-17(25-2)19(15)28-20)21(30-22)31-9-11-3-13(31)6-16(11)24;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14,16,18H,7-8,13H2,1-6H3,(H,32,33,34);4-5,7-8,11,13,16,25H,3,6,9,24H2,1-2H3,(H,28,29,30);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;18*1H/t;14-,16-,18+;11-,13-,16-;7-,8-,9-;;;;;;;;;;;;;;;;;;;/m.111.................../s1/i;;;;;17*1+1D;1+1
InChIKeySOLOQVPEEDQEIP-RTTUZBRESA-N
MW2046.77 g/mol
LogP20.62
Rot. Bonds18

About CID 160892526

CID 160892526 (PubChem CID 160892526) has the molecular formula C98H150F3N23O15S2 and a molecular weight of 2046.77 g/mol.

Molecular Properties

Compound NameCID 160892526
PubChem CID160892526
Molecular FormulaC98H150F3N23O15S2
Molecular Weight2046.77 g/mol
Exact Mass2045.33
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.[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.C28H32FN7O3.C22H23FN8O.C11H20N2O2.C5H6N2O.18H2/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;1-14-7-18-8-16(14)13-36(18)25-22-20-9-17(29)10-21(35(6)27(37)39-28(3,4)5)23(20)32-24(22)33-26(34-25)38-19-11-30-15(2)31-12-19;1-10-26-7-14(8-27-10)32-22-29-20-18(15-4-12(23)5-17(25-2)19(15)28-20)21(30-22)31-9-11-3-13(31)6-16(11)24;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14,16,18H,7-8,13H2,1-6H3,(H,32,33,34);4-5,7-8,11,13,16,25H,3,6,9,24H2,1-2H3,(H,28,29,30);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;18*1H/t;14-,16-,18+;11-,13-,16-;7-,8-,9-;;;;;;;;;;;;;;;;;;;/m.111.................../s1/i;;;;;17*1+1D;1+1
InChIKeySOLOQVPEEDQEIP-RTTUZBRESA-N
XLogP20.62
TPSA481.45 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002046.77
LogP ≤ 520.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160892526?
The IUPAC name of CID 160892526 (CID 160892526) is not available.
What is the SMILES notation for CID 160892526?
The canonical SMILES for CID 160892526 is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.[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 160892526?
The InChIKey is SOLOQVPEEDQEIP-RTTUZBRESA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C28H32FN7O3.C22H23FN8O.C11H20N2O2.C5H6N2O.18H2/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;1-14-7-18-8-16(14)13-36(18)25-22-20-9-17(29)10-21(35(6)27(37)39-28(3,4)5)23(20)32-24(22)33-26(34-25)38-19-11-30-15(2)31-12-19;1-10-26-7-14(8-27-10)32-22-29-20-18(15-4-12(23)5-17(25-2)19(15)28-20)21(30-22)31-9-11-3-13(31)6-16(11)24;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14,16,18H,7-8,13H2,1-6H3,(H,32,33,34);4-5,7-8,11,13,16,25H,3,6,9,24H2,1-2H3,(H,28,29,30);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;18*1H/t;14-,16-,18+;11-,13-,16-;7-,8-,9-;;;;;;;;;;;;;;;;;;;/m.111.................../s1/i;;;;;17*1+1D;1+1.
What are the key properties of CID 160892526?
CID 160892526 has a molecular weight of 2046.77 g/mol, XLogP of 20.62, 18 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160892526 is sourced from PubChem (CID 160892526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).