CID 158289013

C95H150F3N21O13S2 — CID 158289013

IUPAC—
SMILESC1C[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.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;21*1H/t;16-,17+;13-,14+;6-,7+;;;;;;;;;;;;;;;;;;;;;;/i;;;;;20*1+1D;1+1
InChIKeyGLDBAZOZFHOODF-ZYTHFRLHSA-N
MW1956.76 g/mol
LogP22.42
Rot. Bonds17

About CID 158289013

CID 158289013 (PubChem CID 158289013) has the molecular formula C95H150F3N21O13S2 and a molecular weight of 1956.76 g/mol.

Molecular Properties

Compound NameCID 158289013
PubChem CID158289013
Molecular FormulaC95H150F3N21O13S2
Molecular Weight1956.76 g/mol
Exact Mass1955.37
IUPAC Name—
SMILESC1C[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.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;21*1H/t;16-,17+;13-,14+;6-,7+;;;;;;;;;;;;;;;;;;;;;;/i;;;;;20*1+1D;1+1
InChIKeyGLDBAZOZFHOODF-ZYTHFRLHSA-N
XLogP22.42
TPSA417.10 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001956.76
LogP ≤ 522.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

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Frequently Asked Questions

What is the IUPAC name of CID 158289013?
The IUPAC name of CID 158289013 (CID 158289013) is not available.
What is the SMILES notation for CID 158289013?
The canonical SMILES for CID 158289013 is 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 158289013?
The InChIKey is GLDBAZOZFHOODF-ZYTHFRLHSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C28H32FN7O3.C23H24FN7O.C7H13N.C5H6N2O.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;21*1H/t;16-,17+;13-,14+;6-,7+;;;;;;;;;;;;;;;;;;;;;;/i;;;;;20*1+1D;1+1.
What are the key properties of CID 158289013?
CID 158289013 has a molecular weight of 1956.76 g/mol, XLogP of 22.42, 17 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158289013 is sourced from PubChem (CID 158289013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).