CID 159009242

C107H117BBrClF3N17O16S10 — CID 159009242

IUPAC—
SMILESBrc1cccnc1.CC(C)(C)OC(=O)CC1C=C(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccnc3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4cccnc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3cccnc3)cc12.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C29H28N6O3.C22H30BNO5.C20H21N3O3.C16H13N3O3.C13H17N3O.C5H4BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-17-4-2-6-25(32-17)33-29(38)27-19-7-9-21(12-19)35(27)26(36)16-34-15-23(28(30)37)22-13-18(8-10-24(22)34)20-5-3-11-31-14-20;1-20(2,3)27-18(25)11-13-10-17(19(24)26)16-12-14(8-9-15(13)16)23-28-21(4,5)22(6,7)29-23;1-20(2,3)26-18(24)12-23-11-16(19(21)25)15-9-13(6-7-17(15)23)14-5-4-8-22-10-14;17-16(22)13-8-19(9-15(20)21)14-4-3-10(6-12(13)14)11-2-1-5-18-7-11;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-5-2-1-3-7-4-5;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h2-6,8,10-11,13-15,19,21,27H,7,9,12,16H2,1H3,(H2,30,37)(H,32,33,38);8-10,12-13H,11H2,1-7H3,(H2,24,26);4-11H,12H2,1-3H3,(H2,21,25);1-8H,9H2,(H2,17,22)(H,20,21);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-4H;1H;1H;;;;1H2/t19?,21?,27-;;;;9?,10?,12-;;;;;;;/m0...0......./s1
InChIKeyVSUXEEBBAJXPDY-BUCUADQBSA-N
MW2401.05 g/mol
LogP15.81
Rot. Bonds20

About CID 159009242

CID 159009242 (PubChem CID 159009242) has the molecular formula C107H117BBrClF3N17O16S10 and a molecular weight of 2401.05 g/mol.

Molecular Properties

Compound NameCID 159009242
PubChem CID159009242
Molecular FormulaC107H117BBrClF3N17O16S10
Molecular Weight2401.05 g/mol
Exact Mass2397.50
IUPAC Name—
SMILESBrc1cccnc1.CC(C)(C)OC(=O)CC1C=C(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccnc3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4cccnc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3cccnc3)cc12.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C29H28N6O3.C22H30BNO5.C20H21N3O3.C16H13N3O3.C13H17N3O.C5H4BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-17-4-2-6-25(32-17)33-29(38)27-19-7-9-21(12-19)35(27)26(36)16-34-15-23(28(30)37)22-13-18(8-10-24(22)34)20-5-3-11-31-14-20;1-20(2,3)27-18(25)11-13-10-17(19(24)26)16-12-14(8-9-15(13)16)23-28-21(4,5)22(6,7)29-23;1-20(2,3)26-18(24)12-23-11-16(19(21)25)15-9-13(6-7-17(15)23)14-5-4-8-22-10-14;17-16(22)13-8-19(9-15(20)21)14-4-3-10(6-12(13)14)11-2-1-5-18-7-11;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-5-2-1-3-7-4-5;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h2-6,8,10-11,13-15,19,21,27H,7,9,12,16H2,1H3,(H2,30,37)(H,32,33,38);8-10,12-13H,11H2,1-7H3,(H2,24,26);4-11H,12H2,1-3H3,(H2,21,25);1-8H,9H2,(H2,17,22)(H,20,21);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-4H;1H;1H;;;;1H2/t19?,21?,27-;;;;9?,10?,12-;;;;;;;/m0...0......./s1
InChIKeyVSUXEEBBAJXPDY-BUCUADQBSA-N
XLogP15.81
TPSA480.46 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002401.05
LogP ≤ 515.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159009242?
The IUPAC name of CID 159009242 (CID 159009242) is not available.
What is the SMILES notation for CID 159009242?
The canonical SMILES for CID 159009242 is Brc1cccnc1.CC(C)(C)OC(=O)CC1C=C(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccnc3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4cccnc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3cccnc3)cc12.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 159009242?
The InChIKey is VSUXEEBBAJXPDY-BUCUADQBSA-N. The full InChI is InChI=1S/C29H28N6O3.C22H30BNO5.C20H21N3O3.C16H13N3O3.C13H17N3O.C5H4BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-17-4-2-6-25(32-17)33-29(38)27-19-7-9-21(12-19)35(27)26(36)16-34-15-23(28(30)37)22-13-18(8-10-24(22)34)20-5-3-11-31-14-20;1-20(2,3)27-18(25)11-13-10-17(19(24)26)16-12-14(8-9-15(13)16)23-28-21(4,5)22(6,7)29-23;1-20(2,3)26-18(24)12-23-11-16(19(21)25)15-9-13(6-7-17(15)23)14-5-4-8-22-10-14;17-16(22)13-8-19(9-15(20)21)14-4-3-10(6-12(13)14)11-2-1-5-18-7-11;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-5-2-1-3-7-4-5;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h2-6,8,10-11,13-15,19,21,27H,7,9,12,16H2,1H3,(H2,30,37)(H,32,33,38);8-10,12-13H,11H2,1-7H3,(H2,24,26);4-11H,12H2,1-3H3,(H2,21,25);1-8H,9H2,(H2,17,22)(H,20,21);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-4H;1H;1H;;;;1H2/t19?,21?,27-;;;;9?,10?,12-;;;;;;;/m0...0......./s1.
What are the key properties of CID 159009242?
CID 159009242 has a molecular weight of 2401.05 g/mol, XLogP of 15.81, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159009242 is sourced from PubChem (CID 159009242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).