CID 58373993

C53H55BClN6O13S2+ — CID 58373993

IUPAC—

SMILES[B]OC(=O)C1=C(C[n+]2cccc3c2CCCN3C(=O)c2ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c2Cl)CS(=O)[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)C(=O)N12

InChIInChI=1S/C53H54BClN6O13S2/c1-30-56-37(28-75-30)42(58-74-53(5,6)51(66)72-52(2,3)4)46(62)57-43-48(64)61-44(50(65)73-54)33(29-76(67)49(43)61)25-59-23-9-12-39-38(59)11-10-24-60(39)47(63)36-21-22-40(70-26-31-13-17-34(68-7)18-14-31)45(41(36)55)71-27-32-15-19-35(69-8)20-16-32/h9,12-23,28,43,49H,10-11,24-27,29H2,1-8H3/p+1/b58-42-/t43-,49-,76?/m1/s1

InChIKeyXLRPEWDWRSVTMF-NAAIODOASA-O

MW1094.45 g/mol

LogP6.00

Rot. Bonds18

About CID 58373993

CID 58373993 (PubChem CID 58373993) has the molecular formula C53H55BClN6O13S2+ and a molecular weight of 1094.45 g/mol.

Molecular Properties

Compound Name	CID 58373993
PubChem CID	58373993
Molecular Formula	C53H55BClN6O13S2+
Molecular Weight	1094.45 g/mol
Exact Mass	1093.30
IUPAC Name	—
SMILES	[B]OC(=O)C1=C(C[n+]2cccc3c2CCCN3C(=O)c2ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c2Cl)CS(=O)[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)C(=O)N12
InChI	InChI=1S/C53H54BClN6O13S2/c1-30-56-37(28-75-30)42(58-74-53(5,6)51(66)72-52(2,3)4)46(62)57-43-48(64)61-44(50(65)73-54)33(29-76(67)49(43)61)25-59-23-9-12-39-38(59)11-10-24-60(39)47(63)36-21-22-40(70-26-31-13-17-34(68-7)18-14-31)45(41(36)55)71-27-32-15-19-35(69-8)20-16-32/h9,12-23,28,43,49H,10-11,24-27,29H2,1-8H3/p+1/b58-42-/t43-,49-,76?/m1/s1
InChIKey	XLRPEWDWRSVTMF-NAAIODOASA-O
XLogP	6.00
TPSA	214.67 Å²
H-Bond Donors	1
H-Bond Acceptors	16
Rotatable Bonds	18
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.45
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 58373993?

The IUPAC name of CID 58373993 (CID 58373993) is not available.

What is the SMILES notation for CID 58373993?

The canonical SMILES for CID 58373993 is [B]OC(=O)C1=C(C[n+]2cccc3c2CCCN3C(=O)c2ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c2Cl)CS(=O)[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)C(=O)N12.

What is the InChIKey of CID 58373993?

The InChIKey is XLRPEWDWRSVTMF-NAAIODOASA-O. The full InChI is InChI=1S/C53H54BClN6O13S2/c1-30-56-37(28-75-30)42(58-74-53(5,6)51(66)72-52(2,3)4)46(62)57-43-48(64)61-44(50(65)73-54)33(29-76(67)49(43)61)25-59-23-9-12-39-38(59)11-10-24-60(39)47(63)36-21-22-40(70-26-31-13-17-34(68-7)18-14-31)45(41(36)55)71-27-32-15-19-35(69-8)20-16-32/h9,12-23,28,43,49H,10-11,24-27,29H2,1-8H3/p+1/b58-42-/t43-,49-,76?/m1/s1.

What are the key properties of CID 58373993?

CID 58373993 has a molecular weight of 1094.45 g/mol, XLogP of 6.00, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58373993 is sourced from PubChem (CID 58373993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).