CID 159115934

C101H158F3N23O18S2 — CID 159115934

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CC(O)c1ncc(O)cn1.CC(O)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3C[C@H]4C[C@@H]3C[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.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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.C29H34FN7O4.C23H25FN8O2.C11H20N2O2.C6H8N2O2.19H2/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)13-37(18)26-22-20-9-17(30)10-21(36(6)28(39)41-29(3,4)5)23(20)33-25(22)34-27(35-26)40-19-11-31-24(15(2)38)32-12-19;1-10(33)20-27-7-14(8-28-20)34-23-30-21-18(15-4-12(24)5-17(26-2)19(15)29-21)22(31-23)32-9-11-3-13(32)6-16(11)25;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4(9)6-7-2-5(10)3-8-6;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14-16,18,38H,7-8,13H2,1-6H3,(H,33,34,35);4-5,7-8,10-11,13,16,26,33H,3,6,9,25H2,1-2H3,(H,29,30,31);7-9,12H,4-6H2,1-3H3,(H,13,14);2-4,9-10H,1H3;19*1H/t;14-,15?,16-,18+;10?,11-,13-,16-;7-,8-,9-;;;;;;;;;;;;;;;;;;;;/m.111..................../s1/i;;;;;18*1+1D;1+1
InChIKeyKFBTXSNRVGTWJZ-CDAIDKIJSA-N
MW2140.87 g/mol
LogP20.10
Rot. Bonds21

About CID 159115934

CID 159115934 (PubChem CID 159115934) has the molecular formula C101H158F3N23O18S2 and a molecular weight of 2140.87 g/mol.

Molecular Properties

Compound NameCID 159115934
PubChem CID159115934
Molecular FormulaC101H158F3N23O18S2
Molecular Weight2140.87 g/mol
Exact Mass2139.39
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CC(O)c1ncc(O)cn1.CC(O)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3C[C@H]4C[C@@H]3C[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.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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.C29H34FN7O4.C23H25FN8O2.C11H20N2O2.C6H8N2O2.19H2/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)13-37(18)26-22-20-9-17(30)10-21(36(6)28(39)41-29(3,4)5)23(20)33-25(22)34-27(35-26)40-19-11-31-24(15(2)38)32-12-19;1-10(33)20-27-7-14(8-28-20)34-23-30-21-18(15-4-12(24)5-17(26-2)19(15)29-21)22(31-23)32-9-11-3-13(32)6-16(11)25;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4(9)6-7-2-5(10)3-8-6;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14-16,18,38H,7-8,13H2,1-6H3,(H,33,34,35);4-5,7-8,10-11,13,16,26,33H,3,6,9,25H2,1-2H3,(H,29,30,31);7-9,12H,4-6H2,1-3H3,(H,13,14);2-4,9-10H,1H3;19*1H/t;14-,15?,16-,18+;10?,11-,13-,16-;7-,8-,9-;;;;;;;;;;;;;;;;;;;;/m.111..................../s1/i;;;;;18*1+1D;1+1
InChIKeyKFBTXSNRVGTWJZ-CDAIDKIJSA-N
XLogP20.10
TPSA542.14 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002140.87
LogP ≤ 520.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

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 159115934?
The IUPAC name of CID 159115934 (CID 159115934) is not available.
What is the SMILES notation for CID 159115934?
The canonical SMILES for CID 159115934 is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CC(O)c1ncc(O)cn1.CC(O)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3C[C@H]4C[C@@H]3C[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.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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 159115934?
The InChIKey is KFBTXSNRVGTWJZ-CDAIDKIJSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C29H34FN7O4.C23H25FN8O2.C11H20N2O2.C6H8N2O2.19H2/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)13-37(18)26-22-20-9-17(30)10-21(36(6)28(39)41-29(3,4)5)23(20)33-25(22)34-27(35-26)40-19-11-31-24(15(2)38)32-12-19;1-10(33)20-27-7-14(8-28-20)34-23-30-21-18(15-4-12(24)5-17(26-2)19(15)29-21)22(31-23)32-9-11-3-13(32)6-16(11)25;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4(9)6-7-2-5(10)3-8-6;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);9-12,14-16,18,38H,7-8,13H2,1-6H3,(H,33,34,35);4-5,7-8,10-11,13,16,26,33H,3,6,9,25H2,1-2H3,(H,29,30,31);7-9,12H,4-6H2,1-3H3,(H,13,14);2-4,9-10H,1H3;19*1H/t;14-,15?,16-,18+;10?,11-,13-,16-;7-,8-,9-;;;;;;;;;;;;;;;;;;;;/m.111..................../s1/i;;;;;18*1+1D;1+1.
What are the key properties of CID 159115934?
CID 159115934 has a molecular weight of 2140.87 g/mol, XLogP of 20.10, 21 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159115934 is sourced from PubChem (CID 159115934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).