CID 159738188

C99H261F3N24O16S2 — CID 159738188

IUPAC—
SMILESC.CC(O)c1ncc(O)cn1.CC(O)c1ncc(Oc2nc(N3CC4C(N)CC4(C)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.CC12CNCC1C(N)C2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4C(N)CC4(C)C3)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.[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].[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].[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].[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]
InChIInChI=1S/C32H33FN4O8S2.C29H35FN8O4.C24H27FN8O2.C7H14N2.C6H8N2O2.CH4.70H2/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(39)23-32-10-16(11-33-23)41-26-35-24-21(25(36-26)38-12-18-19(31)9-29(18,5)13-38)17-7-15(30)8-20(22(17)34-24)37(6)27(40)42-28(2,3)4;1-11(34)20-28-7-13(8-29-20)35-23-31-21-18(14-4-12(25)5-17(27-3)19(14)30-21)22(32-23)33-9-15-16(26)6-24(15,2)10-33;1-7-2-6(8)5(7)3-9-4-7;1-4(9)6-7-2-5(10)3-8-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);7-8,10-11,14,18-19,39H,9,12-13,31H2,1-6H3,(H,34,35,36);4-5,7-8,11,15-16,27,34H,6,9-10,26H2,1-3H3,(H,30,31,32);5-6,9H,2-4,8H2,1H3;2-4,9-10H,1H3;1H4;70*1H/i;;;;;;70*1+1D
InChIKeyNCCIRAGADOGYLR-VNKDBFKYSA-N
MW2306.31 g/mol
LogP31.15
Rot. Bonds20

About CID 159738188

CID 159738188 (PubChem CID 159738188) has the molecular formula C99H261F3N24O16S2 and a molecular weight of 2306.31 g/mol.

Molecular Properties

Compound NameCID 159738188
PubChem CID159738188
Molecular FormulaC99H261F3N24O16S2
Molecular Weight2306.31 g/mol
Exact Mass2304.85
IUPAC Name—
SMILESC.CC(O)c1ncc(O)cn1.CC(O)c1ncc(Oc2nc(N3CC4C(N)CC4(C)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.CC12CNCC1C(N)C2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4C(N)CC4(C)C3)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.[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].[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].[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].[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]
InChIInChI=1S/C32H33FN4O8S2.C29H35FN8O4.C24H27FN8O2.C7H14N2.C6H8N2O2.CH4.70H2/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(39)23-32-10-16(11-33-23)41-26-35-24-21(25(36-26)38-12-18-19(31)9-29(18,5)13-38)17-7-15(30)8-20(22(17)34-24)37(6)27(40)42-28(2,3)4;1-11(34)20-28-7-13(8-29-20)35-23-31-21-18(14-4-12(25)5-17(27-3)19(14)30-21)22(32-23)33-9-15-16(26)6-24(15,2)10-33;1-7-2-6(8)5(7)3-9-4-7;1-4(9)6-7-2-5(10)3-8-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);7-8,10-11,14,18-19,39H,9,12-13,31H2,1-6H3,(H,34,35,36);4-5,7-8,11,15-16,27,34H,6,9-10,26H2,1-3H3,(H,30,31,32);5-6,9H,2-4,8H2,1H3;2-4,9-10H,1H3;1H4;70*1H/i;;;;;;70*1+1D
InChIKeyNCCIRAGADOGYLR-VNKDBFKYSA-N
XLogP31.15
TPSA555.85 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002306.31
LogP ≤ 531.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 159738188?
The IUPAC name of CID 159738188 (CID 159738188) is not available.
What is the SMILES notation for CID 159738188?
The canonical SMILES for CID 159738188 is C.CC(O)c1ncc(O)cn1.CC(O)c1ncc(Oc2nc(N3CC4C(N)CC4(C)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.CC12CNCC1C(N)C2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4C(N)CC4(C)C3)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.[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].[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].[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].[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].
What is the InChIKey of CID 159738188?
The InChIKey is NCCIRAGADOGYLR-VNKDBFKYSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C29H35FN8O4.C24H27FN8O2.C7H14N2.C6H8N2O2.CH4.70H2/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(39)23-32-10-16(11-33-23)41-26-35-24-21(25(36-26)38-12-18-19(31)9-29(18,5)13-38)17-7-15(30)8-20(22(17)34-24)37(6)27(40)42-28(2,3)4;1-11(34)20-28-7-13(8-29-20)35-23-31-21-18(14-4-12(25)5-17(27-3)19(14)30-21)22(32-23)33-9-15-16(26)6-24(15,2)10-33;1-7-2-6(8)5(7)3-9-4-7;1-4(9)6-7-2-5(10)3-8-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);7-8,10-11,14,18-19,39H,9,12-13,31H2,1-6H3,(H,34,35,36);4-5,7-8,11,15-16,27,34H,6,9-10,26H2,1-3H3,(H,30,31,32);5-6,9H,2-4,8H2,1H3;2-4,9-10H,1H3;1H4;70*1H/i;;;;;;70*1+1D.
What are the key properties of CID 159738188?
CID 159738188 has a molecular weight of 2306.31 g/mol, XLogP of 31.15, 20 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159738188 is sourced from PubChem (CID 159738188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).