CID 157234650

C83H107Br3ClF2N27O15S15 — CID 157234650

IUPAC—
SMILESC.CC(C)(C)OC(=O)Cn1cc(-c2cnn(C3CC3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)ON(c2cnn(C3CC3)c2)OC1(C)C.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1-c1cnn(C2CC2)c1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(C2CC2)c1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C22H22BrFN8O3.C16H21N5O3.C12H13N5O3.C12H19N3O2.C10H11BrFN3O.C10H14BrN3O3.CH4.ClH.S5.S4.S3.S2.H2S/c23-17-2-1-3-18(27-17)28-22(35)16-6-13(24)9-31(16)19(33)11-30-10-15(20(29-30)21(25)34)12-7-26-32(8-12)14-4-5-14;1-16(2,3)24-13(22)9-20-8-12(14(19-20)15(17)23)10-6-18-21(7-10)11-4-5-11;13-12(20)11-9(5-16(15-11)6-10(18)19)7-3-14-17(4-7)8-1-2-8;1-11(2)12(3,4)17-15(16-11)10-7-13-14(8-10)9-5-6-9;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-3,7-8,10,13-14,16H,4-6,9,11H2,(H2,25,34)(H,27,28,35);6-8,11H,4-5,9H2,1-3H3,(H2,17,23);3-5,8H,1-2,6H2,(H2,13,20)(H,18,19);7-9H,5-6H2,1-4H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H4;1H;;;;;1H2/t13-,16+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyJWUWNZSTCIHQPO-MDOMUERFSA-N
MW2517.11 g/mol
LogP9.87
Rot. Bonds24

About CID 157234650

CID 157234650 (PubChem CID 157234650) has the molecular formula C83H107Br3ClF2N27O15S15 and a molecular weight of 2517.11 g/mol.

Molecular Properties

Compound NameCID 157234650
PubChem CID157234650
Molecular FormulaC83H107Br3ClF2N27O15S15
Molecular Weight2517.11 g/mol
Exact Mass2511.15
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)Cn1cc(-c2cnn(C3CC3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)ON(c2cnn(C3CC3)c2)OC1(C)C.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1-c1cnn(C2CC2)c1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(C2CC2)c1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C22H22BrFN8O3.C16H21N5O3.C12H13N5O3.C12H19N3O2.C10H11BrFN3O.C10H14BrN3O3.CH4.ClH.S5.S4.S3.S2.H2S/c23-17-2-1-3-18(27-17)28-22(35)16-6-13(24)9-31(16)19(33)11-30-10-15(20(29-30)21(25)34)12-7-26-32(8-12)14-4-5-14;1-16(2,3)24-13(22)9-20-8-12(14(19-20)15(17)23)10-6-18-21(7-10)11-4-5-11;13-12(20)11-9(5-16(15-11)6-10(18)19)7-3-14-17(4-7)8-1-2-8;1-11(2)12(3,4)17-15(16-11)10-7-13-14(8-10)9-5-6-9;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-3,7-8,10,13-14,16H,4-6,9,11H2,(H2,25,34)(H,27,28,35);6-8,11H,4-5,9H2,1-3H3,(H2,17,23);3-5,8H,1-2,6H2,(H2,13,20)(H,18,19);7-9H,5-6H2,1-4H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H4;1H;;;;;1H2/t13-,16+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyJWUWNZSTCIHQPO-MDOMUERFSA-N
XLogP9.87
TPSA542.84 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds24
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002517.11
LogP ≤ 59.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157234650?
The IUPAC name of CID 157234650 (CID 157234650) is not available.
What is the SMILES notation for CID 157234650?
The canonical SMILES for CID 157234650 is C.CC(C)(C)OC(=O)Cn1cc(-c2cnn(C3CC3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)ON(c2cnn(C3CC3)c2)OC1(C)C.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1-c1cnn(C2CC2)c1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(C2CC2)c1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 157234650?
The InChIKey is JWUWNZSTCIHQPO-MDOMUERFSA-N. The full InChI is InChI=1S/C22H22BrFN8O3.C16H21N5O3.C12H13N5O3.C12H19N3O2.C10H11BrFN3O.C10H14BrN3O3.CH4.ClH.S5.S4.S3.S2.H2S/c23-17-2-1-3-18(27-17)28-22(35)16-6-13(24)9-31(16)19(33)11-30-10-15(20(29-30)21(25)34)12-7-26-32(8-12)14-4-5-14;1-16(2,3)24-13(22)9-20-8-12(14(19-20)15(17)23)10-6-18-21(7-10)11-4-5-11;13-12(20)11-9(5-16(15-11)6-10(18)19)7-3-14-17(4-7)8-1-2-8;1-11(2)12(3,4)17-15(16-11)10-7-13-14(8-10)9-5-6-9;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-3,7-8,10,13-14,16H,4-6,9,11H2,(H2,25,34)(H,27,28,35);6-8,11H,4-5,9H2,1-3H3,(H2,17,23);3-5,8H,1-2,6H2,(H2,13,20)(H,18,19);7-9H,5-6H2,1-4H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H4;1H;;;;;1H2/t13-,16+;;;;6-,7+;;;;;;;;/m1...1......../s1.
What are the key properties of CID 157234650?
CID 157234650 has a molecular weight of 2517.11 g/mol, XLogP of 9.87, 24 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157234650 is sourced from PubChem (CID 157234650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).