CID 158477674

C126H140BClIN11NaO22S6 — CID 158477674

IUPAC—
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2cc(CNC3CCOCC3)ccc12.CCc1c(I)n(S(=O)(=O)c2ccccc2)c2cc(CN(C(=O)OC(C)(C)C)C3CCOCC3)ccc12.CCc1cn(S(=O)(=O)c2ccccc2)c2cc(CNC3CCOCC3)ccc12.NC1CCOCC1.O=Cc1ccc2cc[nH]c2c1.O=Cc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccc(CNC3CCOCC3)cc21.[B].[H-].[Na+]
InChIInChI=1S/C27H33IN2O5S.C22H24N2O4S.C22H26N2O3S.C20H22N2O3S.C15H11NO3S.C9H7NO.C6H5ClO2S.C5H11NO.B.Na.H/c1-5-22-23-12-11-19(18-29(20-13-15-34-16-14-20)26(31)35-27(2,3)4)17-24(23)30(25(22)28)36(32,33)21-9-7-6-8-10-21;1-16(25)21-15-24(29(26,27)19-5-3-2-4-6-19)22-13-17(7-8-20(21)22)14-23-18-9-11-28-12-10-18;1-2-18-16-24(28(25,26)20-6-4-3-5-7-20)22-14-17(8-9-21(18)22)15-23-19-10-12-27-13-11-19;23-26(24,19-4-2-1-3-5-19)22-11-8-17-7-6-16(14-20(17)22)15-21-18-9-12-25-13-10-18;17-11-12-6-7-13-8-9-16(15(13)10-12)20(18,19)14-4-2-1-3-5-14;11-6-7-1-2-8-3-4-10-9(8)5-7;7-10(8,9)6-4-2-1-3-5-6;6-5-1-3-7-4-2-5;;;/h6-12,17,20H,5,13-16,18H2,1-4H3;2-8,13,15,18,23H,9-12,14H2,1H3;3-9,14,16,19,23H,2,10-13,15H2,1H3;1-8,11,14,18,21H,9-10,12-13,15H2;1-11H;1-6,10H;1-5H;5H,1-4,6H2;;;/q;;;;;;;;;+1;-1
InChIKeyOJYWNXGPHUZLFT-UHFFFAOYSA-N
MW2549.12 g/mol
LogP19.31
Rot. Bonds28

About CID 158477674

CID 158477674 (PubChem CID 158477674) has the molecular formula C126H140BClIN11NaO22S6 and a molecular weight of 2549.12 g/mol.

Molecular Properties

Compound NameCID 158477674
PubChem CID158477674
Molecular FormulaC126H140BClIN11NaO22S6
Molecular Weight2549.12 g/mol
Exact Mass2546.72
IUPAC Name—
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2cc(CNC3CCOCC3)ccc12.CCc1c(I)n(S(=O)(=O)c2ccccc2)c2cc(CN(C(=O)OC(C)(C)C)C3CCOCC3)ccc12.CCc1cn(S(=O)(=O)c2ccccc2)c2cc(CNC3CCOCC3)ccc12.NC1CCOCC1.O=Cc1ccc2cc[nH]c2c1.O=Cc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccc(CNC3CCOCC3)cc21.[B].[H-].[Na+]
InChIInChI=1S/C27H33IN2O5S.C22H24N2O4S.C22H26N2O3S.C20H22N2O3S.C15H11NO3S.C9H7NO.C6H5ClO2S.C5H11NO.B.Na.H/c1-5-22-23-12-11-19(18-29(20-13-15-34-16-14-20)26(31)35-27(2,3)4)17-24(23)30(25(22)28)36(32,33)21-9-7-6-8-10-21;1-16(25)21-15-24(29(26,27)19-5-3-2-4-6-19)22-13-17(7-8-20(21)22)14-23-18-9-11-28-12-10-18;1-2-18-16-24(28(25,26)20-6-4-3-5-7-20)22-14-17(8-9-21(18)22)15-23-19-10-12-27-13-11-19;23-26(24,19-4-2-1-3-5-19)22-11-8-17-7-6-16(14-20(17)22)15-21-18-9-12-25-13-10-18;17-11-12-6-7-13-8-9-16(15(13)10-12)20(18,19)14-4-2-1-3-5-14;11-6-7-1-2-8-3-4-10-9(8)5-7;7-10(8,9)6-4-2-1-3-5-6;6-5-1-3-7-4-2-5;;;/h6-12,17,20H,5,13-16,18H2,1-4H3;2-8,13,15,18,23H,9-12,14H2,1H3;3-9,14,16,19,23H,2,10-13,15H2,1H3;1-8,11,14,18,21H,9-10,12-13,15H2;1-11H;1-6,10H;1-5H;5H,1-4,6H2;;;/q;;;;;;;;;+1;-1
InChIKeyOJYWNXGPHUZLFT-UHFFFAOYSA-N
XLogP19.31
TPSA434.29 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.12
LogP ≤ 519.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158477674?
The IUPAC name of CID 158477674 (CID 158477674) is not available.
What is the SMILES notation for CID 158477674?
The canonical SMILES for CID 158477674 is CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2cc(CNC3CCOCC3)ccc12.CCc1c(I)n(S(=O)(=O)c2ccccc2)c2cc(CN(C(=O)OC(C)(C)C)C3CCOCC3)ccc12.CCc1cn(S(=O)(=O)c2ccccc2)c2cc(CNC3CCOCC3)ccc12.NC1CCOCC1.O=Cc1ccc2cc[nH]c2c1.O=Cc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccc(CNC3CCOCC3)cc21.[B].[H-].[Na+].
What is the InChIKey of CID 158477674?
The InChIKey is OJYWNXGPHUZLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33IN2O5S.C22H24N2O4S.C22H26N2O3S.C20H22N2O3S.C15H11NO3S.C9H7NO.C6H5ClO2S.C5H11NO.B.Na.H/c1-5-22-23-12-11-19(18-29(20-13-15-34-16-14-20)26(31)35-27(2,3)4)17-24(23)30(25(22)28)36(32,33)21-9-7-6-8-10-21;1-16(25)21-15-24(29(26,27)19-5-3-2-4-6-19)22-13-17(7-8-20(21)22)14-23-18-9-11-28-12-10-18;1-2-18-16-24(28(25,26)20-6-4-3-5-7-20)22-14-17(8-9-21(18)22)15-23-19-10-12-27-13-11-19;23-26(24,19-4-2-1-3-5-19)22-11-8-17-7-6-16(14-20(17)22)15-21-18-9-12-25-13-10-18;17-11-12-6-7-13-8-9-16(15(13)10-12)20(18,19)14-4-2-1-3-5-14;11-6-7-1-2-8-3-4-10-9(8)5-7;7-10(8,9)6-4-2-1-3-5-6;6-5-1-3-7-4-2-5;;;/h6-12,17,20H,5,13-16,18H2,1-4H3;2-8,13,15,18,23H,9-12,14H2,1H3;3-9,14,16,19,23H,2,10-13,15H2,1H3;1-8,11,14,18,21H,9-10,12-13,15H2;1-11H;1-6,10H;1-5H;5H,1-4,6H2;;;/q;;;;;;;;;+1;-1.
What are the key properties of CID 158477674?
CID 158477674 has a molecular weight of 2549.12 g/mol, XLogP of 19.31, 28 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158477674 is sourced from PubChem (CID 158477674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).