CID 157442895

C60H76BF2N5NaO14 — CID 157442895

IUPAC—
SMILESCC(=O)OC(C)=O.CC(=O)OO.CC(C)(C)OC(=O)N1CCC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)CC1.C[C-]=O.O=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21.[B]=O.[Na+]
InChIInChI=1S/C31H40FN3O4.C21H23FN2O2.C4H6O3.C2H4O3.C2H3O.BO.Na/c1-31(2,3)39-29(36)33-16-13-25(14-17-33)35-20-23(27-12-11-24(32)19-28(27)35)18-26-10-7-15-34(26)30(37)38-21-22-8-5-4-6-9-22;22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15;1-3(5)7-4(2)6;1-2(3)5-4;1-2-3;1-2;/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3;1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2;1-2H3;4H,1H3;1H3;;/q;;;;-1;;+1/t23?,26-;16?,18-;;;;;/m00...../s1
InChIKeyPZZVOEMQBWJCFO-HUGJPIAVSA-N
MW1163.09 g/mol
LogP7.59
Rot. Bonds9

About CID 157442895

CID 157442895 (PubChem CID 157442895) has the molecular formula C60H76BF2N5NaO14 and a molecular weight of 1163.09 g/mol.

Molecular Properties

Compound NameCID 157442895
PubChem CID157442895
Molecular FormulaC60H76BF2N5NaO14
Molecular Weight1163.09 g/mol
Exact Mass1162.53
IUPAC Name—
SMILESCC(=O)OC(C)=O.CC(=O)OO.CC(C)(C)OC(=O)N1CCC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)CC1.C[C-]=O.O=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21.[B]=O.[Na+]
InChIInChI=1S/C31H40FN3O4.C21H23FN2O2.C4H6O3.C2H4O3.C2H3O.BO.Na/c1-31(2,3)39-29(36)33-16-13-25(14-17-33)35-20-23(27-12-11-24(32)19-28(27)35)18-26-10-7-15-34(26)30(37)38-21-22-8-5-4-6-9-22;22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15;1-3(5)7-4(2)6;1-2(3)5-4;1-2-3;1-2;/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3;1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2;1-2H3;4H,1H3;1H3;;/q;;;;-1;;+1/t23?,26-;16?,18-;;;;;/m00...../s1
InChIKeyPZZVOEMQBWJCFO-HUGJPIAVSA-N
XLogP7.59
TPSA227.93 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.09
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157442895?
The IUPAC name of CID 157442895 (CID 157442895) is not available.
What is the SMILES notation for CID 157442895?
The canonical SMILES for CID 157442895 is CC(=O)OC(C)=O.CC(=O)OO.CC(C)(C)OC(=O)N1CCC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)CC1.C[C-]=O.O=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21.[B]=O.[Na+].
What is the InChIKey of CID 157442895?
The InChIKey is PZZVOEMQBWJCFO-HUGJPIAVSA-N. The full InChI is InChI=1S/C31H40FN3O4.C21H23FN2O2.C4H6O3.C2H4O3.C2H3O.BO.Na/c1-31(2,3)39-29(36)33-16-13-25(14-17-33)35-20-23(27-12-11-24(32)19-28(27)35)18-26-10-7-15-34(26)30(37)38-21-22-8-5-4-6-9-22;22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15;1-3(5)7-4(2)6;1-2(3)5-4;1-2-3;1-2;/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3;1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2;1-2H3;4H,1H3;1H3;;/q;;;;-1;;+1/t23?,26-;16?,18-;;;;;/m00...../s1.
What are the key properties of CID 157442895?
CID 157442895 has a molecular weight of 1163.09 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157442895 is sourced from PubChem (CID 157442895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).