CID 159037353

C99H154F3N23O15S2 — CID 159037353

IUPAC—
SMILESC.CC(C)(C)OC(=O)N[C@@H]1CC2C[C@@H]1CN2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CC3C[C@H]4N)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]4CC3C[C@H]4C)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].[H][2H]
InChIInChI=1S/C32H33FN4O8S2.C28H32FN7O3.C22H23FN8O.C11H20N2O2.C5H6N2O.CH4.18H2/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;1-14-7-18-8-16(14)13-36(18)25-22-20-9-17(29)10-21(35(6)27(37)39-28(3,4)5)23(20)32-24(22)33-26(34-25)38-19-11-30-15(2)31-12-19;1-10-26-7-14(8-27-10)32-22-29-20-18(15-4-12(23)5-17(25-2)19(15)28-20)21(30-22)31-9-11-3-13(31)6-16(11)24;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14,16,18H,7-8,13H2,1-6H3,(H,32,33,34);4-5,7-8,11,13,16,25H,3,6,9,24H2,1-2H3,(H,28,29,30);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;18*1H/t;14-,16-,18?;11-,13?,16-;7-,8?,9-;;;;;;;;;;;;;;;;;;;;/m.111..................../s1/i;;;;;;17*1+1D;1+1
InChIKeyJVPRUZYZOBPSSL-PMEBZPGPSA-N
MW2062.81 g/mol
LogP21.26
Rot. Bonds18

About CID 159037353

CID 159037353 (PubChem CID 159037353) has the molecular formula C99H154F3N23O15S2 and a molecular weight of 2062.81 g/mol.

Molecular Properties

Compound NameCID 159037353
PubChem CID159037353
Molecular FormulaC99H154F3N23O15S2
Molecular Weight2062.81 g/mol
Exact Mass2061.36
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N[C@@H]1CC2C[C@@H]1CN2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CC3C[C@H]4N)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]4CC3C[C@H]4C)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].[H][2H]
InChIInChI=1S/C32H33FN4O8S2.C28H32FN7O3.C22H23FN8O.C11H20N2O2.C5H6N2O.CH4.18H2/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;1-14-7-18-8-16(14)13-36(18)25-22-20-9-17(29)10-21(35(6)27(37)39-28(3,4)5)23(20)32-24(22)33-26(34-25)38-19-11-30-15(2)31-12-19;1-10-26-7-14(8-27-10)32-22-29-20-18(15-4-12(23)5-17(25-2)19(15)28-20)21(30-22)31-9-11-3-13(31)6-16(11)24;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14,16,18H,7-8,13H2,1-6H3,(H,32,33,34);4-5,7-8,11,13,16,25H,3,6,9,24H2,1-2H3,(H,28,29,30);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;18*1H/t;14-,16-,18?;11-,13?,16-;7-,8?,9-;;;;;;;;;;;;;;;;;;;;/m.111..................../s1/i;;;;;;17*1+1D;1+1
InChIKeyJVPRUZYZOBPSSL-PMEBZPGPSA-N
XLogP21.26
TPSA481.45 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002062.81
LogP ≤ 521.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159037353?
The IUPAC name of CID 159037353 (CID 159037353) is not available.
What is the SMILES notation for CID 159037353?
The canonical SMILES for CID 159037353 is C.CC(C)(C)OC(=O)N[C@@H]1CC2C[C@@H]1CN2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CC3C[C@H]4N)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]4CC3C[C@H]4C)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].[H][2H].
What is the InChIKey of CID 159037353?
The InChIKey is JVPRUZYZOBPSSL-PMEBZPGPSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C28H32FN7O3.C22H23FN8O.C11H20N2O2.C5H6N2O.CH4.18H2/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;1-14-7-18-8-16(14)13-36(18)25-22-20-9-17(29)10-21(35(6)27(37)39-28(3,4)5)23(20)32-24(22)33-26(34-25)38-19-11-30-15(2)31-12-19;1-10-26-7-14(8-27-10)32-22-29-20-18(15-4-12(23)5-17(25-2)19(15)28-20)21(30-22)31-9-11-3-13(31)6-16(11)24;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14,16,18H,7-8,13H2,1-6H3,(H,32,33,34);4-5,7-8,11,13,16,25H,3,6,9,24H2,1-2H3,(H,28,29,30);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;18*1H/t;14-,16-,18?;11-,13?,16-;7-,8?,9-;;;;;;;;;;;;;;;;;;;;/m.111..................../s1/i;;;;;;17*1+1D;1+1.
What are the key properties of CID 159037353?
CID 159037353 has a molecular weight of 2062.81 g/mol, XLogP of 21.26, 18 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159037353 is sourced from PubChem (CID 159037353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).