CID 158430008

C92H169F3N22O13S2 — CID 158430008

IUPAC—
SMILESC.CC1[C@H]2CNC[C@@H]12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4C(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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@@H]4C(C)[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].[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.C27H30FN7O3.C21H21FN8O.C6H11N.C5H6N2O.CH4.32H2/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;1-13-18-11-35(12-19(13)18)24-21-17-7-15(28)8-20(34(6)26(36)38-27(3,4)5)22(17)31-23(21)32-25(33-24)37-16-9-29-14(2)30-10-16;1-9-25-5-11(6-26-9)31-21-28-19-16(12-3-10(22)4-15(24-2)18(12)27-19)20(29-21)30-7-13-14(8-30)17(13)23;1-4-5-2-7-3-6(4)5;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);7-10,13,18-19H,11-12H2,1-6H3,(H,31,32,33);3-6,13-14,17,24H,7-8,23H2,1-2H3,(H,27,28,29);4-7H,2-3H2,1H3;2-3,8H,1H3;1H4;32*1H/t;13?,18-,19+;13-,14+,17?;4?,5-,6+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;31*1+1D;1+1
InChIKeyHBNQEYPTSAFYGS-JBNQYVORSA-N
MW1976.02 g/mol
LogP22.85
Rot. Bonds17

About CID 158430008

CID 158430008 (PubChem CID 158430008) has the molecular formula C92H169F3N22O13S2 and a molecular weight of 1976.02 g/mol.

Molecular Properties

Compound NameCID 158430008
PubChem CID158430008
Molecular FormulaC92H169F3N22O13S2
Molecular Weight1976.02 g/mol
Exact Mass1974.66
IUPAC Name—
SMILESC.CC1[C@H]2CNC[C@@H]12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4C(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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@@H]4C(C)[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].[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.C27H30FN7O3.C21H21FN8O.C6H11N.C5H6N2O.CH4.32H2/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;1-13-18-11-35(12-19(13)18)24-21-17-7-15(28)8-20(34(6)26(36)38-27(3,4)5)22(17)31-23(21)32-25(33-24)37-16-9-29-14(2)30-10-16;1-9-25-5-11(6-26-9)31-21-28-19-16(12-3-10(22)4-15(24-2)18(12)27-19)20(29-21)30-7-13-14(8-30)17(13)23;1-4-5-2-7-3-6(4)5;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);7-10,13,18-19H,11-12H2,1-6H3,(H,31,32,33);3-6,13-14,17,24H,7-8,23H2,1-2H3,(H,27,28,29);4-7H,2-3H2,1H3;2-3,8H,1H3;1H4;32*1H/t;13?,18-,19+;13-,14+,17?;4?,5-,6+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;31*1+1D;1+1
InChIKeyHBNQEYPTSAFYGS-JBNQYVORSA-N
XLogP22.85
TPSA443.12 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.02
LogP ≤ 522.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of CID 158430008?
The IUPAC name of CID 158430008 (CID 158430008) is not available.
What is the SMILES notation for CID 158430008?
The canonical SMILES for CID 158430008 is C.CC1[C@H]2CNC[C@@H]12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4C(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.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3C[C@@H]4C(C)[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].[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 158430008?
The InChIKey is HBNQEYPTSAFYGS-JBNQYVORSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C27H30FN7O3.C21H21FN8O.C6H11N.C5H6N2O.CH4.32H2/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;1-13-18-11-35(12-19(13)18)24-21-17-7-15(28)8-20(34(6)26(36)38-27(3,4)5)22(17)31-23(21)32-25(33-24)37-16-9-29-14(2)30-10-16;1-9-25-5-11(6-26-9)31-21-28-19-16(12-3-10(22)4-15(24-2)18(12)27-19)20(29-21)30-7-13-14(8-30)17(13)23;1-4-5-2-7-3-6(4)5;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);7-10,13,18-19H,11-12H2,1-6H3,(H,31,32,33);3-6,13-14,17,24H,7-8,23H2,1-2H3,(H,27,28,29);4-7H,2-3H2,1H3;2-3,8H,1H3;1H4;32*1H/t;13?,18-,19+;13-,14+,17?;4?,5-,6+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;31*1+1D;1+1.
What are the key properties of CID 158430008?
CID 158430008 has a molecular weight of 1976.02 g/mol, XLogP of 22.85, 17 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158430008 is sourced from PubChem (CID 158430008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).