CID 158729779

C63H97BBrCl2N12NaO13 — CID 158729779

IUPAC—

SMILESC.C1CCOC1.CC(C)(O)C(C)(C)O.CCc1c(-c2c(Cl)cnn2C)cc(C(=O)O)n1C.CCc1c(-c2c(Cl)cnn2C)cc(C(=O)OC)n1C.CCc1c(-c2ccnn2C)cc(C(=O)OC)n1C.CCc1c(Br)cc(C(=O)OC)n1C.CO.[B]/C(C=CN)=N\C.[Na+].[OH-]

InChIInChI=1S/C13H16ClN3O2.C13H17N3O2.C12H14ClN3O2.C9H12BrNO2.C6H14O2.C4H7BN2.C4H8O.CH4O.CH4.Na.H2O/c1-5-10-8(12-9(14)7-15-17(12)3)6-11(16(10)2)13(18)19-4;1-5-10-9(11-6-7-14-16(11)3)8-12(15(10)2)13(17)18-4;1-4-9-7(5-10(12(17)18)15(9)2)11-8(13)6-14-16(11)3;1-4-7-6(10)5-8(11(7)2)9(12)13-3;1-5(2,7)6(3,4)8;1-7-4(5)2-3-6;1-2-4-5-3-1;1-2;;;/h6-7H,5H2,1-4H3;6-8H,5H2,1-4H3;5-6H,4H2,1-3H3,(H,17,18);5H,4H2,1-3H3;7-8H,1-4H3;2-3H,6H2,1H3;1-4H2;2H,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;3-2?,7-4-;;;;;

InChIKeyZDRZGSURDPQIFO-FKNQYWNVSA-M

MW1415.15 g/mol

LogP6.73

Rot. Bonds13

About CID 158729779

CID 158729779 (PubChem CID 158729779) has the molecular formula C63H97BBrCl2N12NaO13 and a molecular weight of 1415.15 g/mol.

Molecular Properties

Compound Name	CID 158729779
PubChem CID	158729779
Molecular Formula	C63H97BBrCl2N12NaO13
Molecular Weight	1415.15 g/mol
Exact Mass	1412.58
IUPAC Name	—
SMILES	C.C1CCOC1.CC(C)(O)C(C)(C)O.CCc1c(-c2c(Cl)cnn2C)cc(C(=O)O)n1C.CCc1c(-c2c(Cl)cnn2C)cc(C(=O)OC)n1C.CCc1c(-c2ccnn2C)cc(C(=O)OC)n1C.CCc1c(Br)cc(C(=O)OC)n1C.CO.[B]/C(C=CN)=N\C.[Na+].[OH-]
InChI	InChI=1S/C13H16ClN3O2.C13H17N3O2.C12H14ClN3O2.C9H12BrNO2.C6H14O2.C4H7BN2.C4H8O.CH4O.CH4.Na.H2O/c1-5-10-8(12-9(14)7-15-17(12)3)6-11(16(10)2)13(18)19-4;1-5-10-9(11-6-7-14-16(11)3)8-12(15(10)2)13(17)18-4;1-4-9-7(5-10(12(17)18)15(9)2)11-8(13)6-14-16(11)3;1-4-7-6(10)5-8(11(7)2)9(12)13-3;1-5(2,7)6(3,4)8;1-7-4(5)2-3-6;1-2-4-5-3-1;1-2;;;/h6-7H,5H2,1-4H3;6-8H,5H2,1-4H3;5-6H,4H2,1-3H3,(H,17,18);5H,4H2,1-3H3;7-8H,1-4H3;2-3H,6H2,1H3;1-4H2;2H,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;3-2?,7-4-;;;;;
InChIKey	ZDRZGSURDPQIFO-FKNQYWNVSA-M
XLogP	6.73
TPSA	327.68 Å²
H-Bond Donors	5
H-Bond Acceptors	24
Rotatable Bonds	13
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.15
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158729779?

The IUPAC name of CID 158729779 (CID 158729779) is not available.

What is the SMILES notation for CID 158729779?

The canonical SMILES for CID 158729779 is C.C1CCOC1.CC(C)(O)C(C)(C)O.CCc1c(-c2c(Cl)cnn2C)cc(C(=O)O)n1C.CCc1c(-c2c(Cl)cnn2C)cc(C(=O)OC)n1C.CCc1c(-c2ccnn2C)cc(C(=O)OC)n1C.CCc1c(Br)cc(C(=O)OC)n1C.CO.[B]/C(C=CN)=N\C.[Na+].[OH-].

What is the InChIKey of CID 158729779?

The InChIKey is ZDRZGSURDPQIFO-FKNQYWNVSA-M. The full InChI is InChI=1S/C13H16ClN3O2.C13H17N3O2.C12H14ClN3O2.C9H12BrNO2.C6H14O2.C4H7BN2.C4H8O.CH4O.CH4.Na.H2O/c1-5-10-8(12-9(14)7-15-17(12)3)6-11(16(10)2)13(18)19-4;1-5-10-9(11-6-7-14-16(11)3)8-12(15(10)2)13(17)18-4;1-4-9-7(5-10(12(17)18)15(9)2)11-8(13)6-14-16(11)3;1-4-7-6(10)5-8(11(7)2)9(12)13-3;1-5(2,7)6(3,4)8;1-7-4(5)2-3-6;1-2-4-5-3-1;1-2;;;/h6-7H,5H2,1-4H3;6-8H,5H2,1-4H3;5-6H,4H2,1-3H3,(H,17,18);5H,4H2,1-3H3;7-8H,1-4H3;2-3H,6H2,1H3;1-4H2;2H,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;3-2?,7-4-;;;;;.

What are the key properties of CID 158729779?

CID 158729779 has a molecular weight of 1415.15 g/mol, XLogP of 6.73, 13 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158729779 is sourced from PubChem (CID 158729779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).