CID 158178047

C108H123BBrClN18O15S10 — CID 158178047

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N2C3CCC(C3)[C@H]2C(=O)Nc2cccc(C)n2)cn1.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)cn1.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)OC(C)(C)C)cn1.Cc1ccc(Br)cn1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C30H30N6O3.C21H29BN2O5.C21H23N3O3.C17H15N3O3.C13H17N3O.C6H6BrN.ClH.S4.S3.S2.H2S/c1-17-6-7-21(14-32-17)19-9-11-25-23(13-19)24(29(31)38)15-35(25)16-27(37)36-22-10-8-20(12-22)28(36)30(39)34-26-5-3-4-18(2)33-26;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;1-13-5-6-15(10-23-13)14-7-8-18-16(9-14)17(20(22)26)11-24(18)12-19(25)27-21(2,3)4;1-10-2-3-12(7-19-10)11-4-5-15-13(6-11)14(17(18)23)8-20(15)9-16(21)22;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;1-5-2-3-6(7)4-8-5;;1-3-4-2;1-3-2;1-2;/h3-7,9,11,13-15,20,22,28H,8,10,12,16H2,1-2H3,(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);5-11H,12H2,1-4H3,(H2,22,26);2-8H,9H2,1H3,(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);2-4H,1H3;1H;;;;1H2/t20?,22?,28-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyBQIXVAYIZVKQHM-SFYGFDCOSA-N
MW2360.12 g/mol
LogP16.00
Rot. Bonds20

About CID 158178047

CID 158178047 (PubChem CID 158178047) has the molecular formula C108H123BBrClN18O15S10 and a molecular weight of 2360.12 g/mol.

Molecular Properties

Compound NameCID 158178047
PubChem CID158178047
Molecular FormulaC108H123BBrClN18O15S10
Molecular Weight2360.12 g/mol
Exact Mass2356.56
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N2C3CCC(C3)[C@H]2C(=O)Nc2cccc(C)n2)cn1.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)cn1.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)OC(C)(C)C)cn1.Cc1ccc(Br)cn1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C30H30N6O3.C21H29BN2O5.C21H23N3O3.C17H15N3O3.C13H17N3O.C6H6BrN.ClH.S4.S3.S2.H2S/c1-17-6-7-21(14-32-17)19-9-11-25-23(13-19)24(29(31)38)15-35(25)16-27(37)36-22-10-8-20(12-22)28(36)30(39)34-26-5-3-4-18(2)33-26;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;1-13-5-6-15(10-23-13)14-7-8-18-16(9-14)17(20(22)26)11-24(18)12-19(25)27-21(2,3)4;1-10-2-3-12(7-19-10)11-4-5-15-13(6-11)14(17(18)23)8-20(15)9-16(21)22;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;1-5-2-3-6(7)4-8-5;;1-3-4-2;1-3-2;1-2;/h3-7,9,11,13-15,20,22,28H,8,10,12,16H2,1-2H3,(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);5-11H,12H2,1-4H3,(H2,22,26);2-8H,9H2,1H3,(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);2-4H,1H3;1H;;;;1H2/t20?,22?,28-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyBQIXVAYIZVKQHM-SFYGFDCOSA-N
XLogP16.00
TPSA468.32 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.12
LogP ≤ 516.00
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 158178047?
The IUPAC name of CID 158178047 (CID 158178047) is not available.
What is the SMILES notation for CID 158178047?
The canonical SMILES for CID 158178047 is CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N2C3CCC(C3)[C@H]2C(=O)Nc2cccc(C)n2)cn1.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)cn1.Cc1ccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)OC(C)(C)C)cn1.Cc1ccc(Br)cn1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 158178047?
The InChIKey is BQIXVAYIZVKQHM-SFYGFDCOSA-N. The full InChI is InChI=1S/C30H30N6O3.C21H29BN2O5.C21H23N3O3.C17H15N3O3.C13H17N3O.C6H6BrN.ClH.S4.S3.S2.H2S/c1-17-6-7-21(14-32-17)19-9-11-25-23(13-19)24(29(31)38)15-35(25)16-27(37)36-22-10-8-20(12-22)28(36)30(39)34-26-5-3-4-18(2)33-26;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;1-13-5-6-15(10-23-13)14-7-8-18-16(9-14)17(20(22)26)11-24(18)12-19(25)27-21(2,3)4;1-10-2-3-12(7-19-10)11-4-5-15-13(6-11)14(17(18)23)8-20(15)9-16(21)22;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;1-5-2-3-6(7)4-8-5;;1-3-4-2;1-3-2;1-2;/h3-7,9,11,13-15,20,22,28H,8,10,12,16H2,1-2H3,(H2,31,38)(H,33,34,39);8-11H,12H2,1-7H3,(H2,23,26);5-11H,12H2,1-4H3,(H2,22,26);2-8H,9H2,1H3,(H2,18,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);2-4H,1H3;1H;;;;1H2/t20?,22?,28-;;;;9?,10?,12-;;;;;;/m0...0....../s1.
What are the key properties of CID 158178047?
CID 158178047 has a molecular weight of 2360.12 g/mol, XLogP of 16.00, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158178047 is sourced from PubChem (CID 158178047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).