CID 158446708

C100H111BBrClN22O15S10 — CID 158446708

IUPAC—
SMILESBrc1cccnc1.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cccnc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2nc(C(N)=O)c3cc(-c4cccnc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cccnc3)cc12.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C28H27N7O3.C20H28BN3O5.C19H20N4O3.C15H12N4O3.C13H17N3O.C5H4BrN.ClH.S4.S3.S2.H2S/c1-16-4-2-6-23(31-16)32-28(38)26-18-7-9-20(12-18)35(26)24(36)15-34-22-10-8-17(19-5-3-11-30-14-19)13-21(22)25(33-34)27(29)37;1-18(2,3)27-15(25)11-24-14-9-8-12(10-13(14)16(23-24)17(22)26)21-28-19(4,5)20(6,7)29-21;1-19(2,3)26-16(24)11-23-15-7-6-12(13-5-4-8-21-10-13)9-14(15)17(22-23)18(20)25;16-15(22)14-11-6-9(10-2-1-5-17-7-10)3-4-12(11)19(18-14)8-13(20)21;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;/h2-6,8,10-11,13-14,18,20,26H,7,9,12,15H2,1H3,(H2,29,37)(H,31,32,38);8-10H,11H2,1-7H3,(H2,22,26);4-10H,11H2,1-3H3,(H2,20,25);1-7H,8H2,(H2,16,22)(H,20,21);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-4H;1H;;;;1H2/t18?,20?,26-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyAEHVEYJLXWSDFC-JAYZLCNZSA-N
MW2307.97 g/mol
LogP12.34
Rot. Bonds20

About CID 158446708

CID 158446708 (PubChem CID 158446708) has the molecular formula C100H111BBrClN22O15S10 and a molecular weight of 2307.97 g/mol.

Molecular Properties

Compound NameCID 158446708
PubChem CID158446708
Molecular FormulaC100H111BBrClN22O15S10
Molecular Weight2307.97 g/mol
Exact Mass2304.48
IUPAC Name—
SMILESBrc1cccnc1.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cccnc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2nc(C(N)=O)c3cc(-c4cccnc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cccnc3)cc12.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C28H27N7O3.C20H28BN3O5.C19H20N4O3.C15H12N4O3.C13H17N3O.C5H4BrN.ClH.S4.S3.S2.H2S/c1-16-4-2-6-23(31-16)32-28(38)26-18-7-9-20(12-18)35(26)24(36)15-34-22-10-8-17(19-5-3-11-30-14-19)13-21(22)25(33-34)27(29)37;1-18(2,3)27-15(25)11-24-14-9-8-12(10-13(14)16(23-24)17(22)26)21-28-19(4,5)20(6,7)29-21;1-19(2,3)26-16(24)11-23-15-7-6-12(13-5-4-8-21-10-13)9-14(15)17(22-23)18(20)25;16-15(22)14-11-6-9(10-2-1-5-17-7-10)3-4-12(11)19(18-14)8-13(20)21;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;/h2-6,8,10-11,13-14,18,20,26H,7,9,12,15H2,1H3,(H2,29,37)(H,31,32,38);8-10H,11H2,1-7H3,(H2,22,26);4-10H,11H2,1-3H3,(H2,20,25);1-7H,8H2,(H2,16,22)(H,20,21);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-4H;1H;;;;1H2/t18?,20?,26-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyAEHVEYJLXWSDFC-JAYZLCNZSA-N
XLogP12.34
TPSA519.88 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002307.97
LogP ≤ 512.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

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 158446708?
The IUPAC name of CID 158446708 (CID 158446708) is not available.
What is the SMILES notation for CID 158446708?
The canonical SMILES for CID 158446708 is Brc1cccnc1.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cccnc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2nc(C(N)=O)c3cc(-c4cccnc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cccnc3)cc12.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 158446708?
The InChIKey is AEHVEYJLXWSDFC-JAYZLCNZSA-N. The full InChI is InChI=1S/C28H27N7O3.C20H28BN3O5.C19H20N4O3.C15H12N4O3.C13H17N3O.C5H4BrN.ClH.S4.S3.S2.H2S/c1-16-4-2-6-23(31-16)32-28(38)26-18-7-9-20(12-18)35(26)24(36)15-34-22-10-8-17(19-5-3-11-30-14-19)13-21(22)25(33-34)27(29)37;1-18(2,3)27-15(25)11-24-14-9-8-12(10-13(14)16(23-24)17(22)26)21-28-19(4,5)20(6,7)29-21;1-19(2,3)26-16(24)11-23-15-7-6-12(13-5-4-8-21-10-13)9-14(15)17(22-23)18(20)25;16-15(22)14-11-6-9(10-2-1-5-17-7-10)3-4-12(11)19(18-14)8-13(20)21;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;/h2-6,8,10-11,13-14,18,20,26H,7,9,12,15H2,1H3,(H2,29,37)(H,31,32,38);8-10H,11H2,1-7H3,(H2,22,26);4-10H,11H2,1-3H3,(H2,20,25);1-7H,8H2,(H2,16,22)(H,20,21);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-4H;1H;;;;1H2/t18?,20?,26-;;;;9?,10?,12-;;;;;;/m0...0....../s1.
What are the key properties of CID 158446708?
CID 158446708 has a molecular weight of 2307.97 g/mol, XLogP of 12.34, 20 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158446708 is sourced from PubChem (CID 158446708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).