CID 158425359

C117H138B2Br4ClN17NaO21S4 — CID 158425359

IUPAC—
SMILESBrCc1nccs1.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)OCc2nccs2)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)OCc2nccs2)c1C.COc1cc(C)[nH]c(=O)c1CN.Cc1c(C(=O)O)cc2c(-c3ccn[nH]3)ccn2c1C(C)OCc1nccs1.Cl.[B].[H-].[Na+]
InChIInChI=1S/C26H30N4O4S.C19H18N4O3S.C18H19BrN2O3S.C14H23BN2O3.C14H16BrNO3.C14H14BrNO3.C8H12N2O2.C4H4BrNS.B.ClH.Na.H/c1-4-32-26(31)20-15-22-19(21-8-10-28-30(21)24-7-5-6-13-33-24)9-12-29(22)25(17(20)2)18(3)34-16-23-27-11-14-35-23;1-11-14(19(24)25)9-16-13(15-3-5-21-22-15)4-7-23(16)18(11)12(2)26-10-17-20-6-8-27-17;1-4-23-18(22)13-9-15-14(19)5-7-21(15)17(11(13)2)12(3)24-10-16-20-6-8-25-16;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;2*1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-7(12-2)6(4-9)8(11)10-5;5-3-4-6-1-2-7-4;;;;/h8-12,14-15,18,24H,4-7,13,16H2,1-3H3;3-9,12H,10H2,1-2H3,(H,21,22)(H,24,25);5-9,12H,4,10H2,1-3H3;8-9,12H,5-7,10H2,1-4H3;5-7,9,17H,4H2,1-3H3;5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);1-2H,3H2;;1H;;/q;;;;;;;;;;+1;-1
InChIKeyNOVUMELIFNJGAG-UHFFFAOYSA-N
MW2646.44 g/mol
LogP22.57
Rot. Bonds31

About CID 158425359

CID 158425359 (PubChem CID 158425359) has the molecular formula C117H138B2Br4ClN17NaO21S4 and a molecular weight of 2646.44 g/mol.

Molecular Properties

Compound NameCID 158425359
PubChem CID158425359
Molecular FormulaC117H138B2Br4ClN17NaO21S4
Molecular Weight2646.44 g/mol
Exact Mass2640.56
IUPAC Name—
SMILESBrCc1nccs1.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)OCc2nccs2)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)OCc2nccs2)c1C.COc1cc(C)[nH]c(=O)c1CN.Cc1c(C(=O)O)cc2c(-c3ccn[nH]3)ccn2c1C(C)OCc1nccs1.Cl.[B].[H-].[Na+]
InChIInChI=1S/C26H30N4O4S.C19H18N4O3S.C18H19BrN2O3S.C14H23BN2O3.C14H16BrNO3.C14H14BrNO3.C8H12N2O2.C4H4BrNS.B.ClH.Na.H/c1-4-32-26(31)20-15-22-19(21-8-10-28-30(21)24-7-5-6-13-33-24)9-12-29(22)25(17(20)2)18(3)34-16-23-27-11-14-35-23;1-11-14(19(24)25)9-16-13(15-3-5-21-22-15)4-7-23(16)18(11)12(2)26-10-17-20-6-8-27-17;1-4-23-18(22)13-9-15-14(19)5-7-21(15)17(11(13)2)12(3)24-10-16-20-6-8-25-16;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;2*1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-7(12-2)6(4-9)8(11)10-5;5-3-4-6-1-2-7-4;;;;/h8-12,14-15,18,24H,4-7,13,16H2,1-3H3;3-9,12H,10H2,1-2H3,(H,21,22)(H,24,25);5-9,12H,4,10H2,1-3H3;8-9,12H,5-7,10H2,1-4H3;5-7,9,17H,4H2,1-3H3;5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);1-2H,3H2;;1H;;/q;;;;;;;;;;+1;-1
InChIKeyNOVUMELIFNJGAG-UHFFFAOYSA-N
XLogP22.57
TPSA450.45 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds31
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002646.44
LogP ≤ 522.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158425359?
The IUPAC name of CID 158425359 (CID 158425359) is not available.
What is the SMILES notation for CID 158425359?
The canonical SMILES for CID 158425359 is BrCc1nccs1.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)OCc2nccs2)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)OCc2nccs2)c1C.COc1cc(C)[nH]c(=O)c1CN.Cc1c(C(=O)O)cc2c(-c3ccn[nH]3)ccn2c1C(C)OCc1nccs1.Cl.[B].[H-].[Na+].
What is the InChIKey of CID 158425359?
The InChIKey is NOVUMELIFNJGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S.C19H18N4O3S.C18H19BrN2O3S.C14H23BN2O3.C14H16BrNO3.C14H14BrNO3.C8H12N2O2.C4H4BrNS.B.ClH.Na.H/c1-4-32-26(31)20-15-22-19(21-8-10-28-30(21)24-7-5-6-13-33-24)9-12-29(22)25(17(20)2)18(3)34-16-23-27-11-14-35-23;1-11-14(19(24)25)9-16-13(15-3-5-21-22-15)4-7-23(16)18(11)12(2)26-10-17-20-6-8-27-17;1-4-23-18(22)13-9-15-14(19)5-7-21(15)17(11(13)2)12(3)24-10-16-20-6-8-25-16;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;2*1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-7(12-2)6(4-9)8(11)10-5;5-3-4-6-1-2-7-4;;;;/h8-12,14-15,18,24H,4-7,13,16H2,1-3H3;3-9,12H,10H2,1-2H3,(H,21,22)(H,24,25);5-9,12H,4,10H2,1-3H3;8-9,12H,5-7,10H2,1-4H3;5-7,9,17H,4H2,1-3H3;5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);1-2H,3H2;;1H;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 158425359?
CID 158425359 has a molecular weight of 2646.44 g/mol, XLogP of 22.57, 31 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158425359 is sourced from PubChem (CID 158425359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).