CID 161465741

C101H135BBrN4O17 — CID 161465741

IUPAC—

SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1Br.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1C1=CCCCC1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CC)ccc2c1C1=CCCCC1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1C1=CCCCC1.O[B]OC1=CCCCC1

InChIInChI=1S/C26H35NO3.2C25H33NO4.C19H24BrNO4.C6H10BO2/c1-7-19-14-15-20-21(27-19)16-17(3)22(23(20)18-12-10-9-11-13-18)24(25(28)29-8-2)30-26(4,5)6;1-7-29-24(27)23(30-25(4,5)6)21-16(2)15-20-19(14-13-17(3)26(20)28)22(21)18-11-9-8-10-12-18;1-6-29-24(28)23(30-25(3,4)5)21-16(2)14-20-19(13-12-18(15-27)26-20)22(21)17-10-8-7-9-11-17;1-7-24-18(22)17(25-19(4,5)6)15-11(2)10-14-13(16(15)20)9-8-12(3)21(14)23;8-7-9-6-4-2-1-3-5-6/h12,14-16,24H,7-11,13H2,1-6H3;11,13-15,23H,7-10,12H2,1-6H3;10,12-14,23,27H,6-9,11,15H2,1-5H3;8-10,17H,7H2,1-6H3;4,8H,1-3,5H2/t24-;2*23-;17-;/m0000./s1

InChIKeyUXMFUWXCUMHNQW-JGLOUKJFSA-N

MW1767.92 g/mol

LogP22.62

Rot. Bonds23

About CID 161465741

CID 161465741 (PubChem CID 161465741) has the molecular formula C101H135BBrN4O17 and a molecular weight of 1767.92 g/mol.

Molecular Properties

Compound Name	CID 161465741
PubChem CID	161465741
Molecular Formula	C101H135BBrN4O17
Molecular Weight	1767.92 g/mol
Exact Mass	1765.91
IUPAC Name	—
SMILES	CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1Br.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1C1=CCCCC1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CC)ccc2c1C1=CCCCC1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1C1=CCCCC1.O[B]OC1=CCCCC1
InChI	InChI=1S/C26H35NO3.2C25H33NO4.C19H24BrNO4.C6H10BO2/c1-7-19-14-15-20-21(27-19)16-17(3)22(23(20)18-12-10-9-11-13-18)24(25(28)29-8-2)30-26(4,5)6;1-7-29-24(27)23(30-25(4,5)6)21-16(2)15-20-19(14-13-17(3)26(20)28)22(21)18-11-9-8-10-12-18;1-6-29-24(28)23(30-25(3,4)5)21-16(2)14-20-19(13-12-18(15-27)26-20)22(21)17-10-8-7-9-11-17;1-7-24-18(22)17(25-19(4,5)6)15-11(2)10-14-13(16(15)20)9-8-12(3)21(14)23;8-7-9-6-4-2-1-3-5-6/h12,14-16,24H,7-11,13H2,1-6H3;11,13-15,23H,7-10,12H2,1-6H3;10,12-14,23,27H,6-9,11,15H2,1-5H3;8-10,17H,7H2,1-6H3;4,8H,1-3,5H2/t24-;2*23-;17-;/m0000./s1
InChIKey	UXMFUWXCUMHNQW-JGLOUKJFSA-N
XLogP	22.62
TPSA	271.47 Å²
H-Bond Donors	2
H-Bond Acceptors	19
Rotatable Bonds	23
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.92
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161465741?

The IUPAC name of CID 161465741 (CID 161465741) is not available.

What is the SMILES notation for CID 161465741?

The canonical SMILES for CID 161465741 is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1Br.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1C1=CCCCC1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CC)ccc2c1C1=CCCCC1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1C1=CCCCC1.O[B]OC1=CCCCC1.

What is the InChIKey of CID 161465741?

The InChIKey is UXMFUWXCUMHNQW-JGLOUKJFSA-N. The full InChI is InChI=1S/C26H35NO3.2C25H33NO4.C19H24BrNO4.C6H10BO2/c1-7-19-14-15-20-21(27-19)16-17(3)22(23(20)18-12-10-9-11-13-18)24(25(28)29-8-2)30-26(4,5)6;1-7-29-24(27)23(30-25(4,5)6)21-16(2)15-20-19(14-13-17(3)26(20)28)22(21)18-11-9-8-10-12-18;1-6-29-24(28)23(30-25(3,4)5)21-16(2)14-20-19(13-12-18(15-27)26-20)22(21)17-10-8-7-9-11-17;1-7-24-18(22)17(25-19(4,5)6)15-11(2)10-14-13(16(15)20)9-8-12(3)21(14)23;8-7-9-6-4-2-1-3-5-6/h12,14-16,24H,7-11,13H2,1-6H3;11,13-15,23H,7-10,12H2,1-6H3;10,12-14,23,27H,6-9,11,15H2,1-5H3;8-10,17H,7H2,1-6H3;4,8H,1-3,5H2/t24-;2*23-;17-;/m0000./s1.

What are the key properties of CID 161465741?

CID 161465741 has a molecular weight of 1767.92 g/mol, XLogP of 22.62, 23 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161465741 is sourced from PubChem (CID 161465741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).