CID 158897924

C104H115BBrClN18O15S10 — CID 158897924

IUPAC—
SMILESBrc1cccnc1.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccnc3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)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.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C29H28N6O3.C21H29BN2O5.C20H21N3O3.C16H13N3O3.C13H17N3O.C5H4BrN.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;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;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;;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);8-11H,12H2,1-7H3,(H2,23,26);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;;;;1H2/t19?,21?,27-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyYEYTUMHEKPYRFP-ZYELNJBBSA-N
MW2304.01 g/mol
LogP14.76
Rot. Bonds20

About CID 158897924

CID 158897924 (PubChem CID 158897924) has the molecular formula C104H115BBrClN18O15S10 and a molecular weight of 2304.01 g/mol.

Molecular Properties

Compound NameCID 158897924
PubChem CID158897924
Molecular FormulaC104H115BBrClN18O15S10
Molecular Weight2304.01 g/mol
Exact Mass2300.50
IUPAC Name—
SMILESBrc1cccnc1.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccnc3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)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.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C29H28N6O3.C21H29BN2O5.C20H21N3O3.C16H13N3O3.C13H17N3O.C5H4BrN.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;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;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;;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);8-11H,12H2,1-7H3,(H2,23,26);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;;;;1H2/t19?,21?,27-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyYEYTUMHEKPYRFP-ZYELNJBBSA-N
XLogP14.76
TPSA468.32 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002304.01
LogP ≤ 514.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

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 158897924?
The IUPAC name of CID 158897924 (CID 158897924) is not available.
What is the SMILES notation for CID 158897924?
The canonical SMILES for CID 158897924 is Brc1cccnc1.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccnc3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)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.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 158897924?
The InChIKey is YEYTUMHEKPYRFP-ZYELNJBBSA-N. The full InChI is InChI=1S/C29H28N6O3.C21H29BN2O5.C20H21N3O3.C16H13N3O3.C13H17N3O.C5H4BrN.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;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;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;;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);8-11H,12H2,1-7H3,(H2,23,26);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;;;;1H2/t19?,21?,27-;;;;9?,10?,12-;;;;;;/m0...0....../s1.
What are the key properties of CID 158897924?
CID 158897924 has a molecular weight of 2304.01 g/mol, XLogP of 14.76, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158897924 is sourced from PubChem (CID 158897924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).