CID 158383394

C96H154F3N21O13S2 — CID 158383394

IUPAC—
SMILESC.C1C[C@@H]2CNC[C@@H]2C1.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCC[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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@H]4CCC[C@H]4C3)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].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H33FN4O8S2.C28H32FN7O3.C23H24FN7O.C7H13N.C5H6N2O.CH4.21H2/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;1-15-30-11-19(12-31-15)38-26-33-24-22(25(34-26)36-13-16-7-6-8-17(16)14-36)20-9-18(29)10-21(23(20)32-24)35(5)27(37)39-28(2,3)4;1-12-26-8-16(9-27-12)32-23-29-21-19(17-6-15(24)7-18(25-2)20(17)28-21)22(30-23)31-10-13-4-3-5-14(13)11-31;1-2-6-4-8-5-7(6)3-1;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,16-17H,6-8,13-14H2,1-5H3,(H,32,33,34);6-9,13-14,25H,3-5,10-11H2,1-2H3,(H,28,29,30);6-8H,1-5H2;2-3,8H,1H3;1H4;21*1H/t;16-,17+;13-,14+;6-,7+;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;20*1+1D;1+1
InChIKeyGWBNEQSLKHSQHS-TWRZUDRESA-N
MW1972.80 g/mol
LogP23.05
Rot. Bonds17

About CID 158383394

CID 158383394 (PubChem CID 158383394) has the molecular formula C96H154F3N21O13S2 and a molecular weight of 1972.80 g/mol.

Molecular Properties

Compound NameCID 158383394
PubChem CID158383394
Molecular FormulaC96H154F3N21O13S2
Molecular Weight1972.80 g/mol
Exact Mass1971.40
IUPAC Name—
SMILESC.C1C[C@@H]2CNC[C@@H]2C1.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCC[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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@H]4CCC[C@H]4C3)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].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H33FN4O8S2.C28H32FN7O3.C23H24FN7O.C7H13N.C5H6N2O.CH4.21H2/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;1-15-30-11-19(12-31-15)38-26-33-24-22(25(34-26)36-13-16-7-6-8-17(16)14-36)20-9-18(29)10-21(23(20)32-24)35(5)27(37)39-28(2,3)4;1-12-26-8-16(9-27-12)32-23-29-21-19(17-6-15(24)7-18(25-2)20(17)28-21)22(30-23)31-10-13-4-3-5-14(13)11-31;1-2-6-4-8-5-7(6)3-1;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,16-17H,6-8,13-14H2,1-5H3,(H,32,33,34);6-9,13-14,25H,3-5,10-11H2,1-2H3,(H,28,29,30);6-8H,1-5H2;2-3,8H,1H3;1H4;21*1H/t;16-,17+;13-,14+;6-,7+;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;20*1+1D;1+1
InChIKeyGWBNEQSLKHSQHS-TWRZUDRESA-N
XLogP23.05
TPSA417.10 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001972.80
LogP ≤ 523.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

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Frequently Asked Questions

What is the IUPAC name of CID 158383394?
The IUPAC name of CID 158383394 (CID 158383394) is not available.
What is the SMILES notation for CID 158383394?
The canonical SMILES for CID 158383394 is C.C1C[C@@H]2CNC[C@@H]2C1.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCC[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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@H]4CCC[C@H]4C3)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].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 158383394?
The InChIKey is GWBNEQSLKHSQHS-TWRZUDRESA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C28H32FN7O3.C23H24FN7O.C7H13N.C5H6N2O.CH4.21H2/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;1-15-30-11-19(12-31-15)38-26-33-24-22(25(34-26)36-13-16-7-6-8-17(16)14-36)20-9-18(29)10-21(23(20)32-24)35(5)27(37)39-28(2,3)4;1-12-26-8-16(9-27-12)32-23-29-21-19(17-6-15(24)7-18(25-2)20(17)28-21)22(30-23)31-10-13-4-3-5-14(13)11-31;1-2-6-4-8-5-7(6)3-1;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,16-17H,6-8,13-14H2,1-5H3,(H,32,33,34);6-9,13-14,25H,3-5,10-11H2,1-2H3,(H,28,29,30);6-8H,1-5H2;2-3,8H,1H3;1H4;21*1H/t;16-,17+;13-,14+;6-,7+;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;20*1+1D;1+1.
What are the key properties of CID 158383394?
CID 158383394 has a molecular weight of 1972.80 g/mol, XLogP of 23.05, 17 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158383394 is sourced from PubChem (CID 158383394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).