CID 167553180

C60H81BN14NaO15S2 — CID 167553180

IUPAC—
SMILESCC(=O)OOC(C)=O.CO.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CNCCN2C(=O)OC(C)(C)C)n1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C27H35N7O4S.C26H33N7O4S.C4H6O4.C2H3BO2.CH4O.Na/c1-18-30-22(32-25-29-16-21(39-25)19-9-7-6-8-10-19)15-23(31-18)37-14-11-28-24(35)20-17-33(5)12-13-34(20)26(36)38-27(2,3)4;1-17-30-21(32-24-29-16-20(38-24)18-8-6-5-7-9-18)14-22(31-17)36-13-11-28-23(34)19-15-27-10-12-33(19)25(35)37-26(2,3)4;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h6-10,15-16,20H,11-14,17H2,1-5H3,(H,28,35)(H,29,30,31,32);5-9,14,16,19,27H,10-13,15H2,1-4H3,(H,28,34)(H,29,30,31,32);1-2H3;1H3;2H,1H3;/q;;;-1;;+1/t20-;19-;;;;/m00..../s1
InChIKeyXXRWTSLDXSOKCJ-KRPWXVIRSA-N
MW1336.33 g/mol
LogP3.33
Rot. Bonds16

About CID 167553180

CID 167553180 (PubChem CID 167553180) has the molecular formula C60H81BN14NaO15S2 and a molecular weight of 1336.33 g/mol.

Molecular Properties

Compound NameCID 167553180
PubChem CID167553180
Molecular FormulaC60H81BN14NaO15S2
Molecular Weight1336.33 g/mol
Exact Mass1335.54
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CO.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CNCCN2C(=O)OC(C)(C)C)n1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C27H35N7O4S.C26H33N7O4S.C4H6O4.C2H3BO2.CH4O.Na/c1-18-30-22(32-25-29-16-21(39-25)19-9-7-6-8-10-19)15-23(31-18)37-14-11-28-24(35)20-17-33(5)12-13-34(20)26(36)38-27(2,3)4;1-17-30-21(32-24-29-16-20(38-24)18-8-6-5-7-9-18)14-22(31-17)36-13-11-28-23(34)19-15-27-10-12-33(19)25(35)37-26(2,3)4;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h6-10,15-16,20H,11-14,17H2,1-5H3,(H,28,35)(H,29,30,31,32);5-9,14,16,19,27H,10-13,15H2,1-4H3,(H,28,34)(H,29,30,31,32);1-2H3;1H3;2H,1H3;/q;;;-1;;+1/t20-;19-;;;;/m00..../s1
InChIKeyXXRWTSLDXSOKCJ-KRPWXVIRSA-N
XLogP3.33
TPSA351.54 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.33
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167553180?
The IUPAC name of CID 167553180 (CID 167553180) is not available.
What is the SMILES notation for CID 167553180?
The canonical SMILES for CID 167553180 is CC(=O)OOC(C)=O.CO.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C)CCN2C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CNCCN2C(=O)OC(C)(C)C)n1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 167553180?
The InChIKey is XXRWTSLDXSOKCJ-KRPWXVIRSA-N. The full InChI is InChI=1S/C27H35N7O4S.C26H33N7O4S.C4H6O4.C2H3BO2.CH4O.Na/c1-18-30-22(32-25-29-16-21(39-25)19-9-7-6-8-10-19)15-23(31-18)37-14-11-28-24(35)20-17-33(5)12-13-34(20)26(36)38-27(2,3)4;1-17-30-21(32-24-29-16-20(38-24)18-8-6-5-7-9-18)14-22(31-17)36-13-11-28-23(34)19-15-27-10-12-33(19)25(35)37-26(2,3)4;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h6-10,15-16,20H,11-14,17H2,1-5H3,(H,28,35)(H,29,30,31,32);5-9,14,16,19,27H,10-13,15H2,1-4H3,(H,28,34)(H,29,30,31,32);1-2H3;1H3;2H,1H3;/q;;;-1;;+1/t20-;19-;;;;/m00..../s1.
What are the key properties of CID 167553180?
CID 167553180 has a molecular weight of 1336.33 g/mol, XLogP of 3.33, 16 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167553180 is sourced from PubChem (CID 167553180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).