CID 158557037

C96H114BBrN8O12 — CID 158557037

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/Br)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)OC(C)(C)C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.[B]c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C45H50N4O5.C34H37BrN4O3.C11H13BO2.C6H14O2/c1-11-28-22(4)31-20-34-37(21(2)3)25(7)41(48-34)39(26-12-14-27(15-13-26)44(53)54-45(8,9)10)40-23(5)29(16-17-36(51)52)42(49-40)30-18-35(50)38-24(6)32(47-43(30)38)19-33(28)46-31;1-8-19-15(4)22-13-25-28(14(2)3)18(7)32(38-25)30(35)31-16(5)20(9-10-27(41)42)33(39-31)21-11-26(40)29-17(6)23(37-34(21)29)12-24(19)36-22;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;1-5(2,7)6(3,4)8/h12-15,19-21,23,29,49-50H,11,16-18H2,1-10H3,(H,51,52);12-14,16,20,39-40H,8-11H2,1-7H3,(H,41,42);4-7H,1-3H3;7-8H,1-4H3/b33-19-,34-20-,40-39-,42-30-;24-12-,25-13-,31-30+,33-21-;;/t23-,29-;16-,20-;;/m00../s1
InChIKeyNTTVOPUKGURKNL-SNPFYHEESA-N
MW1662.73 g/mol
LogP19.53
Rot. Bonds14

About CID 158557037

CID 158557037 (PubChem CID 158557037) has the molecular formula C96H114BBrN8O12 and a molecular weight of 1662.73 g/mol.

Molecular Properties

Compound NameCID 158557037
PubChem CID158557037
Molecular FormulaC96H114BBrN8O12
Molecular Weight1662.73 g/mol
Exact Mass1660.78
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/Br)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)OC(C)(C)C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.[B]c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C45H50N4O5.C34H37BrN4O3.C11H13BO2.C6H14O2/c1-11-28-22(4)31-20-34-37(21(2)3)25(7)41(48-34)39(26-12-14-27(15-13-26)44(53)54-45(8,9)10)40-23(5)29(16-17-36(51)52)42(49-40)30-18-35(50)38-24(6)32(47-43(30)38)19-33(28)46-31;1-8-19-15(4)22-13-25-28(14(2)3)18(7)32(38-25)30(35)31-16(5)20(9-10-27(41)42)33(39-31)21-11-26(40)29-17(6)23(37-34(21)29)12-24(19)36-22;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;1-5(2,7)6(3,4)8/h12-15,19-21,23,29,49-50H,11,16-18H2,1-10H3,(H,51,52);12-14,16,20,39-40H,8-11H2,1-7H3,(H,41,42);4-7H,1-3H3;7-8H,1-4H3/b33-19-,34-20-,40-39-,42-30-;24-12-,25-13-,31-30+,33-21-;;/t23-,29-;16-,20-;;/m00../s1
InChIKeyNTTVOPUKGURKNL-SNPFYHEESA-N
XLogP19.53
TPSA306.34 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.73
LogP ≤ 519.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158557037?
The IUPAC name of CID 158557037 (CID 158557037) is not available.
What is the SMILES notation for CID 158557037?
The canonical SMILES for CID 158557037 is CC(C)(O)C(C)(C)O.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/Br)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)OC(C)(C)C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.[B]c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of CID 158557037?
The InChIKey is NTTVOPUKGURKNL-SNPFYHEESA-N. The full InChI is InChI=1S/C45H50N4O5.C34H37BrN4O3.C11H13BO2.C6H14O2/c1-11-28-22(4)31-20-34-37(21(2)3)25(7)41(48-34)39(26-12-14-27(15-13-26)44(53)54-45(8,9)10)40-23(5)29(16-17-36(51)52)42(49-40)30-18-35(50)38-24(6)32(47-43(30)38)19-33(28)46-31;1-8-19-15(4)22-13-25-28(14(2)3)18(7)32(38-25)30(35)31-16(5)20(9-10-27(41)42)33(39-31)21-11-26(40)29-17(6)23(37-34(21)29)12-24(19)36-22;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;1-5(2,7)6(3,4)8/h12-15,19-21,23,29,49-50H,11,16-18H2,1-10H3,(H,51,52);12-14,16,20,39-40H,8-11H2,1-7H3,(H,41,42);4-7H,1-3H3;7-8H,1-4H3/b33-19-,34-20-,40-39-,42-30-;24-12-,25-13-,31-30+,33-21-;;/t23-,29-;16-,20-;;/m00../s1.
What are the key properties of CID 158557037?
CID 158557037 has a molecular weight of 1662.73 g/mol, XLogP of 19.53, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158557037 is sourced from PubChem (CID 158557037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).