CID 158890693

C98H157F3N24O16S2 — CID 158890693

IUPAC—
SMILESCC(C)(O)c1ncc(O)cn1.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](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.N[C@@H]1C[C@@H]2CNC[C@@H]21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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.C29H35FN8O4.C24H27FN8O2.C7H10N2O2.C6H12N2.20H2/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;1-28(2,3)42-27(39)37(6)20-9-15(30)8-17-21-23(34-22(17)20)35-26(41-16-10-32-25(33-11-16)29(4,5)40)36-24(21)38-12-14-7-19(31)18(14)13-38;1-24(2,34)22-28-7-13(8-29-22)35-23-31-20-18(14-5-12(25)6-17(27-3)19(14)30-20)21(32-23)33-9-11-4-16(26)15(11)10-33;1-7(2,11)6-8-3-5(10)4-9-6;7-6-1-4-2-8-3-5(4)6;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,14,18-19,40H,7,12-13,31H2,1-6H3,(H,34,35,36);5-8,11,15-16,27,34H,4,9-10,26H2,1-3H3,(H,30,31,32);3-4,10-11H,1-2H3;4-6,8H,1-3,7H2;20*1H/t;14-,18+,19-;11-,15+,16-;;4-,5+,6-;;;;;;;;;;;;;;;;;;;;/m.11.1..................../s1/i;;;;;19*1+1D;1+1
InChIKeyJEEQPOCYBZLEIT-RUSMTNQBSA-N
MW2087.85 g/mol
LogP17.57
Rot. Bonds20

About CID 158890693

CID 158890693 (PubChem CID 158890693) has the molecular formula C98H157F3N24O16S2 and a molecular weight of 2087.85 g/mol.

Molecular Properties

Compound NameCID 158890693
PubChem CID158890693
Molecular FormulaC98H157F3N24O16S2
Molecular Weight2087.85 g/mol
Exact Mass2086.41
IUPAC Name—
SMILESCC(C)(O)c1ncc(O)cn1.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](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.N[C@@H]1C[C@@H]2CNC[C@@H]21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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.C29H35FN8O4.C24H27FN8O2.C7H10N2O2.C6H12N2.20H2/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;1-28(2,3)42-27(39)37(6)20-9-15(30)8-17-21-23(34-22(17)20)35-26(41-16-10-32-25(33-11-16)29(4,5)40)36-24(21)38-12-14-7-19(31)18(14)13-38;1-24(2,34)22-28-7-13(8-29-22)35-23-31-20-18(14-5-12(25)6-17(27-3)19(14)30-20)21(32-23)33-9-11-4-16(26)15(11)10-33;1-7(2,11)6-8-3-5(10)4-9-6;7-6-1-4-2-8-3-5(4)6;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,14,18-19,40H,7,12-13,31H2,1-6H3,(H,34,35,36);5-8,11,15-16,27,34H,4,9-10,26H2,1-3H3,(H,30,31,32);3-4,10-11H,1-2H3;4-6,8H,1-3,7H2;20*1H/t;14-,18+,19-;11-,15+,16-;;4-,5+,6-;;;;;;;;;;;;;;;;;;;;/m.11.1..................../s1/i;;;;;19*1+1D;1+1
InChIKeyJEEQPOCYBZLEIT-RUSMTNQBSA-N
XLogP17.57
TPSA555.85 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002087.85
LogP ≤ 517.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 158890693?
The IUPAC name of CID 158890693 (CID 158890693) is not available.
What is the SMILES notation for CID 158890693?
The canonical SMILES for CID 158890693 is CC(C)(O)c1ncc(O)cn1.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](N)[C@H]4C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)O)nc3)nc(N3C[C@H]4C[C@@H](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.N[C@@H]1C[C@@H]2CNC[C@@H]21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[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 158890693?
The InChIKey is JEEQPOCYBZLEIT-RUSMTNQBSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C29H35FN8O4.C24H27FN8O2.C7H10N2O2.C6H12N2.20H2/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;1-28(2,3)42-27(39)37(6)20-9-15(30)8-17-21-23(34-22(17)20)35-26(41-16-10-32-25(33-11-16)29(4,5)40)36-24(21)38-12-14-7-19(31)18(14)13-38;1-24(2,34)22-28-7-13(8-29-22)35-23-31-20-18(14-5-12(25)6-17(27-3)19(14)30-20)21(32-23)33-9-11-4-16(26)15(11)10-33;1-7(2,11)6-8-3-5(10)4-9-6;7-6-1-4-2-8-3-5(4)6;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,14,18-19,40H,7,12-13,31H2,1-6H3,(H,34,35,36);5-8,11,15-16,27,34H,4,9-10,26H2,1-3H3,(H,30,31,32);3-4,10-11H,1-2H3;4-6,8H,1-3,7H2;20*1H/t;14-,18+,19-;11-,15+,16-;;4-,5+,6-;;;;;;;;;;;;;;;;;;;;/m.11.1..................../s1/i;;;;;19*1+1D;1+1.
What are the key properties of CID 158890693?
CID 158890693 has a molecular weight of 2087.85 g/mol, XLogP of 17.57, 20 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158890693 is sourced from PubChem (CID 158890693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).