CID 157341352

C73H190F2N16O12S2 — CID 157341352

IUPAC—
SMILESC.CC(C)(C)OC(=O)N[C@H]1CNCC12CC2.CNc1cc(F)c(C)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H](N)C4(CC4)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)c(C)c23)cc1.Cc1ncc(O)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].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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/C33H35FN4O8S2.C23H25FN8O.C11H20N2O2.C5H6N2O.CH4.50H2/c1-19-24(34)16-25(38(5)32(39)46-33(2,3)4)28-26(19)27-29(35-28)36-31(48(42,43)18-21-10-14-23(45-7)15-11-21)37-30(27)47(40,41)17-20-8-12-22(44-6)13-9-20;1-11-14(24)6-15(26-3)19-17(11)18-20(29-19)30-22(33-13-7-27-12(2)28-8-13)31-21(18)32-9-16(25)23(10-32)4-5-23;1-10(2,3)15-9(14)13-8-6-12-7-11(8)4-5-11;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8-16H,17-18H2,1-7H3,(H,35,36,37);6-8,16,26H,4-5,9-10,25H2,1-3H3,(H,29,30,31);8,12H,4-7H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;50*1H/t;16-;8-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.00..................................................../s1/i;;;;;50*1+1D
InChIKeyBGKXVYQIAYKKBI-XJLRGLKLSA-N
MW1687.16 g/mol
LogP24.00
Rot. Bonds14

About CID 157341352

CID 157341352 (PubChem CID 157341352) has the molecular formula C73H190F2N16O12S2 and a molecular weight of 1687.16 g/mol.

Molecular Properties

Compound NameCID 157341352
PubChem CID157341352
Molecular FormulaC73H190F2N16O12S2
Molecular Weight1687.16 g/mol
Exact Mass1686.04
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N[C@H]1CNCC12CC2.CNc1cc(F)c(C)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H](N)C4(CC4)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)c(C)c23)cc1.Cc1ncc(O)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].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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/C33H35FN4O8S2.C23H25FN8O.C11H20N2O2.C5H6N2O.CH4.50H2/c1-19-24(34)16-25(38(5)32(39)46-33(2,3)4)28-26(19)27-29(35-28)36-31(48(42,43)18-21-10-14-23(45-7)15-11-21)37-30(27)47(40,41)17-20-8-12-22(44-6)13-9-20;1-11-14(24)6-15(26-3)19-17(11)18-20(29-19)30-22(33-13-7-27-12(2)28-8-13)31-21(18)32-9-16(25)23(10-32)4-5-23;1-10(2,3)15-9(14)13-8-6-12-7-11(8)4-5-11;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8-16H,17-18H2,1-7H3,(H,35,36,37);6-8,16,26H,4-5,9-10,25H2,1-3H3,(H,29,30,31);8,12H,4-7H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;50*1H/t;16-;8-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.00..................................................../s1/i;;;;;50*1+1D
InChIKeyBGKXVYQIAYKKBI-XJLRGLKLSA-N
XLogP24.00
TPSA372.09 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001687.16
LogP ≤ 524.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of CID 157341352?
The IUPAC name of CID 157341352 (CID 157341352) is not available.
What is the SMILES notation for CID 157341352?
The canonical SMILES for CID 157341352 is C.CC(C)(C)OC(=O)N[C@H]1CNCC12CC2.CNc1cc(F)c(C)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H](N)C4(CC4)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)c(C)c23)cc1.Cc1ncc(O)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].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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 157341352?
The InChIKey is BGKXVYQIAYKKBI-XJLRGLKLSA-N. The full InChI is InChI=1S/C33H35FN4O8S2.C23H25FN8O.C11H20N2O2.C5H6N2O.CH4.50H2/c1-19-24(34)16-25(38(5)32(39)46-33(2,3)4)28-26(19)27-29(35-28)36-31(48(42,43)18-21-10-14-23(45-7)15-11-21)37-30(27)47(40,41)17-20-8-12-22(44-6)13-9-20;1-11-14(24)6-15(26-3)19-17(11)18-20(29-19)30-22(33-13-7-27-12(2)28-8-13)31-21(18)32-9-16(25)23(10-32)4-5-23;1-10(2,3)15-9(14)13-8-6-12-7-11(8)4-5-11;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8-16H,17-18H2,1-7H3,(H,35,36,37);6-8,16,26H,4-5,9-10,25H2,1-3H3,(H,29,30,31);8,12H,4-7H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;50*1H/t;16-;8-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.00..................................................../s1/i;;;;;50*1+1D.
What are the key properties of CID 157341352?
CID 157341352 has a molecular weight of 1687.16 g/mol, XLogP of 24.00, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157341352 is sourced from PubChem (CID 157341352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).