CID 158751800

C68H172F4N18O12S2 — CID 158751800

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC12CC2.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(N)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(F)c23)cc1.Nc1ncc(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]
InChIInChI=1S/C32H32F2N4O8S2.C21H21F2N9O.C11H20N2O2.C4H5N3O.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-26-11-4-10(22)15(23)13-14-17(29-16(11)13)30-20(33-9-5-27-19(25)28-6-9)31-18(14)32-7-12(24)21(8-32)2-3-21;1-10(2,3)15-9(14)13-8-6-12-7-11(8)4-5-11;5-4-6-1-3(8)2-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);4-6,12,26H,2-3,7-8,24H2,1H3,(H2,25,27,28)(H,29,30,31);8,12H,4-7H2,1-3H3,(H,13,14);1-2,8H,(H2,5,6,7);47*1H/t;12-;8-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.00................................................/s1/i;;;;47*1+1D
InChIKeyINOPOPHFHSZLIS-ITUOOPFYSA-N
MW1668.94 g/mol
LogP20.84
Rot. Bonds14

About CID 158751800

CID 158751800 (PubChem CID 158751800) has the molecular formula C68H172F4N18O12S2 and a molecular weight of 1668.94 g/mol.

Molecular Properties

Compound NameCID 158751800
PubChem CID158751800
Molecular FormulaC68H172F4N18O12S2
Molecular Weight1668.94 g/mol
Exact Mass1667.87
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC12CC2.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(N)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(F)c23)cc1.Nc1ncc(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]
InChIInChI=1S/C32H32F2N4O8S2.C21H21F2N9O.C11H20N2O2.C4H5N3O.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-26-11-4-10(22)15(23)13-14-17(29-16(11)13)30-20(33-9-5-27-19(25)28-6-9)31-18(14)32-7-12(24)21(8-32)2-3-21;1-10(2,3)15-9(14)13-8-6-12-7-11(8)4-5-11;5-4-6-1-3(8)2-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);4-6,12,26H,2-3,7-8,24H2,1H3,(H2,25,27,28)(H,29,30,31);8,12H,4-7H2,1-3H3,(H,13,14);1-2,8H,(H2,5,6,7);47*1H/t;12-;8-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.00................................................/s1/i;;;;47*1+1D
InChIKeyINOPOPHFHSZLIS-ITUOOPFYSA-N
XLogP20.84
TPSA424.13 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001668.94
LogP ≤ 520.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

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Frequently Asked Questions

What is the IUPAC name of CID 158751800?
The IUPAC name of CID 158751800 (CID 158751800) is not available.
What is the SMILES notation for CID 158751800?
The canonical SMILES for CID 158751800 is CC(C)(C)OC(=O)N[C@H]1CNCC12CC2.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(N)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(F)c23)cc1.Nc1ncc(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].
What is the InChIKey of CID 158751800?
The InChIKey is INOPOPHFHSZLIS-ITUOOPFYSA-N. The full InChI is InChI=1S/C32H32F2N4O8S2.C21H21F2N9O.C11H20N2O2.C4H5N3O.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-26-11-4-10(22)15(23)13-14-17(29-16(11)13)30-20(33-9-5-27-19(25)28-6-9)31-18(14)32-7-12(24)21(8-32)2-3-21;1-10(2,3)15-9(14)13-8-6-12-7-11(8)4-5-11;5-4-6-1-3(8)2-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);4-6,12,26H,2-3,7-8,24H2,1H3,(H2,25,27,28)(H,29,30,31);8,12H,4-7H2,1-3H3,(H,13,14);1-2,8H,(H2,5,6,7);47*1H/t;12-;8-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.00................................................/s1/i;;;;47*1+1D.
What are the key properties of CID 158751800?
CID 158751800 has a molecular weight of 1668.94 g/mol, XLogP of 20.84, 14 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158751800 is sourced from PubChem (CID 158751800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).