CID 159276991

C62H95ClN26O15 — CID 159276991

IUPAC—

SMILESC.COC(=O)[C@@H](C)Cc1ccc(CCl)nc1.COC(=O)[C@@H](C)Cc1ccc(CN=[N+]=[N-])nc1.COC(=O)[C@@H](C)Cc1ccc(CO)nc1.COC(=O)[C@@H](N)Cc1ccc(CO)nc1.N.N.N#N.N/N=N/N.N[C@@H](Cc1ccc(CO)nc1)C(=O)O.[N-]=[N+]=N.[N-]=[N+]=NCc1ccc(C[C@H](N)C(=O)O)cn1

InChIInChI=1S/C11H14ClNO2.C11H14N4O2.C11H15NO3.C10H14N2O3.C9H11N5O2.C9H12N2O3.CH4.H4N4.HN3.N2.2H3N/c1-8(11(14)15-2)5-9-3-4-10(6-12)13-7-9;1-8(11(16)17-2)5-9-3-4-10(13-6-9)7-14-15-12;1-8(11(14)15-2)5-9-3-4-10(7-13)12-6-9;1-15-10(14)9(11)4-7-2-3-8(6-13)12-5-7;10-8(9(15)16)3-6-1-2-7(12-4-6)5-13-14-11;10-8(9(13)14)3-6-1-2-7(5-12)11-4-6;;1-3-4-2;1-3-2;1-2;;/h3-4,7-8H,5-6H2,1-2H3;3-4,6,8H,5,7H2,1-2H3;3-4,6,8,13H,5,7H2,1-2H3;2-3,5,9,13H,4,6,11H2,1H3;1-2,4,8H,3,5,10H2,(H,15,16);1-2,4,8,12H,3,5,10H2,(H,13,14);1H4;(H2,1,4)(H2,2,3);1H;;2*1H3/t3*8-;9-;2*8-;;;;;;/m000000....../s1

InChIKeyUVQBLSDMNVKNPQ-CENODRFISA-N

MW1480.06 g/mol

LogP6.38

Rot. Bonds26

About CID 159276991

CID 159276991 (PubChem CID 159276991) has the molecular formula C62H95ClN26O15 and a molecular weight of 1480.06 g/mol.

Molecular Properties

Compound Name	CID 159276991
PubChem CID	159276991
Molecular Formula	C62H95ClN26O15
Molecular Weight	1480.06 g/mol
Exact Mass	1478.72
IUPAC Name	—
SMILES	C.COC(=O)[C@@H](C)Cc1ccc(CCl)nc1.COC(=O)[C@@H](C)Cc1ccc(CN=[N+]=[N-])nc1.COC(=O)[C@@H](C)Cc1ccc(CO)nc1.COC(=O)[C@@H](N)Cc1ccc(CO)nc1.N.N.N#N.N/N=N/N.N[C@@H](Cc1ccc(CO)nc1)C(=O)O.[N-]=[N+]=N.[N-]=[N+]=NCc1ccc(C[C@H](N)C(=O)O)cn1
InChI	InChI=1S/C11H14ClNO2.C11H14N4O2.C11H15NO3.C10H14N2O3.C9H11N5O2.C9H12N2O3.CH4.H4N4.HN3.N2.2H3N/c1-8(11(14)15-2)5-9-3-4-10(6-12)13-7-9;1-8(11(16)17-2)5-9-3-4-10(13-6-9)7-14-15-12;1-8(11(14)15-2)5-9-3-4-10(7-13)12-6-9;1-15-10(14)9(11)4-7-2-3-8(6-13)12-5-7;10-8(9(15)16)3-6-1-2-7(12-4-6)5-13-14-11;10-8(9(13)14)3-6-1-2-7(5-12)11-4-6;;1-3-4-2;1-3-2;1-2;;/h3-4,7-8H,5-6H2,1-2H3;3-4,6,8H,5,7H2,1-2H3;3-4,6,8,13H,5,7H2,1-2H3;2-3,5,9,13H,4,6,11H2,1H3;1-2,4,8H,3,5,10H2,(H,15,16);1-2,4,8,12H,3,5,10H2,(H,13,14);1H4;(H2,1,4)(H2,2,3);1H;;21H3/t38-;9-;2*8-;;;;;;/m000000....../s1
InChIKey	UVQBLSDMNVKNPQ-CENODRFISA-N
XLogP	6.38
TPSA	748.00 Å²
H-Bond Donors	13
H-Bond Acceptors	31
Rotatable Bonds	26
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1480.06
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159276991?

The IUPAC name of CID 159276991 (CID 159276991) is not available.

What is the SMILES notation for CID 159276991?

The canonical SMILES for CID 159276991 is C.COC(=O)[C@@H](C)Cc1ccc(CCl)nc1.COC(=O)[C@@H](C)Cc1ccc(CN=[N+]=[N-])nc1.COC(=O)[C@@H](C)Cc1ccc(CO)nc1.COC(=O)[C@@H](N)Cc1ccc(CO)nc1.N.N.N#N.N/N=N/N.N[C@@H](Cc1ccc(CO)nc1)C(=O)O.[N-]=[N+]=N.[N-]=[N+]=NCc1ccc(C[C@H](N)C(=O)O)cn1.

What is the InChIKey of CID 159276991?

The InChIKey is UVQBLSDMNVKNPQ-CENODRFISA-N. The full InChI is InChI=1S/C11H14ClNO2.C11H14N4O2.C11H15NO3.C10H14N2O3.C9H11N5O2.C9H12N2O3.CH4.H4N4.HN3.N2.2H3N/c1-8(11(14)15-2)5-9-3-4-10(6-12)13-7-9;1-8(11(16)17-2)5-9-3-4-10(13-6-9)7-14-15-12;1-8(11(14)15-2)5-9-3-4-10(7-13)12-6-9;1-15-10(14)9(11)4-7-2-3-8(6-13)12-5-7;10-8(9(15)16)3-6-1-2-7(12-4-6)5-13-14-11;10-8(9(13)14)3-6-1-2-7(5-12)11-4-6;;1-3-4-2;1-3-2;1-2;;/h3-4,7-8H,5-6H2,1-2H3;3-4,6,8H,5,7H2,1-2H3;3-4,6,8,13H,5,7H2,1-2H3;2-3,5,9,13H,4,6,11H2,1H3;1-2,4,8H,3,5,10H2,(H,15,16);1-2,4,8,12H,3,5,10H2,(H,13,14);1H4;(H2,1,4)(H2,2,3);1H;;2*1H3/t3*8-;9-;2*8-;;;;;;/m000000....../s1.

What are the key properties of CID 159276991?

CID 159276991 has a molecular weight of 1480.06 g/mol, XLogP of 6.38, 26 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159276991 is sourced from PubChem (CID 159276991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).