CID 157325026

C104H126BF15NaO23S4 — CID 157325026

IUPAC—
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCC)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC(C)(C)C(=O)O)c(C)c1.FC(F)(F)c1ccc(OCC2CO2)cc1.[2H][2H].[B].[H][2H].[Na+].[OH-]
InChIInChI=1S/C25H31F3O5S.3C23H27F3O5S.C10H9F3O2.B.Na.H2O.2H2/c1-6-30-20(15-32-19-10-8-18(9-11-19)25(26,27)28)16-34-21-12-13-22(17(3)14-21)33-24(4,5)23(29)31-7-2;2*1-5-29-21(28)22(3,4)31-20-11-10-19(12-15(20)2)32-14-17(27)13-30-18-8-6-16(7-9-18)23(24,25)26;1-5-29-18(13-30-17-8-6-16(7-9-17)23(24,25)26)14-32-19-10-11-20(15(2)12-19)31-22(3,4)21(27)28;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;;;;;/h8-14,20H,6-7,15-16H2,1-5H3;2*6-12,17,27H,5,13-14H2,1-4H3;6-12,18H,5,13-14H2,1-4H3,(H,27,28);1-4,9H,5-6H2;;;1H2;2*1H/q;;;;;;+1;;;/p-1/i;;;;;;;;1+1D;1+1
InChIKeyNCEOCPMJSLWFHB-NZEGOPETSA-M
MW2194.19 g/mol
LogP22.10
Rot. Bonds46

About CID 157325026

CID 157325026 (PubChem CID 157325026) has the molecular formula C104H126BF15NaO23S4 and a molecular weight of 2194.19 g/mol.

Molecular Properties

Compound NameCID 157325026
PubChem CID157325026
Molecular FormulaC104H126BF15NaO23S4
Molecular Weight2194.19 g/mol
Exact Mass2192.75
IUPAC Name—
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCC)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC(C)(C)C(=O)O)c(C)c1.FC(F)(F)c1ccc(OCC2CO2)cc1.[2H][2H].[B].[H][2H].[Na+].[OH-]
InChIInChI=1S/C25H31F3O5S.3C23H27F3O5S.C10H9F3O2.B.Na.H2O.2H2/c1-6-30-20(15-32-19-10-8-18(9-11-19)25(26,27)28)16-34-21-12-13-22(17(3)14-21)33-24(4,5)23(29)31-7-2;2*1-5-29-21(28)22(3,4)31-20-11-10-19(12-15(20)2)32-14-17(27)13-30-18-8-6-16(7-9-18)23(24,25)26;1-5-29-18(13-30-17-8-6-16(7-9-17)23(24,25)26)14-32-19-10-11-20(15(2)12-19)31-22(3,4)21(27)28;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;;;;;/h8-14,20H,6-7,15-16H2,1-5H3;2*6-12,17,27H,5,13-14H2,1-4H3;6-12,18H,5,13-14H2,1-4H3,(H,27,28);1-4,9H,5-6H2;;;1H2;2*1H/q;;;;;;+1;;;/p-1/i;;;;;;;;1+1D;1+1
InChIKeyNCEOCPMJSLWFHB-NZEGOPETSA-M
XLogP22.10
TPSA300.72 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002194.19
LogP ≤ 522.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157325026?
The IUPAC name of CID 157325026 (CID 157325026) is not available.
What is the SMILES notation for CID 157325026?
The canonical SMILES for CID 157325026 is CCOC(=O)C(C)(C)Oc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCC)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)C(C)(C)Oc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC(C)(C)C(=O)O)c(C)c1.FC(F)(F)c1ccc(OCC2CO2)cc1.[2H][2H].[B].[H][2H].[Na+].[OH-].
What is the InChIKey of CID 157325026?
The InChIKey is NCEOCPMJSLWFHB-NZEGOPETSA-M. The full InChI is InChI=1S/C25H31F3O5S.3C23H27F3O5S.C10H9F3O2.B.Na.H2O.2H2/c1-6-30-20(15-32-19-10-8-18(9-11-19)25(26,27)28)16-34-21-12-13-22(17(3)14-21)33-24(4,5)23(29)31-7-2;2*1-5-29-21(28)22(3,4)31-20-11-10-19(12-15(20)2)32-14-17(27)13-30-18-8-6-16(7-9-18)23(24,25)26;1-5-29-18(13-30-17-8-6-16(7-9-17)23(24,25)26)14-32-19-10-11-20(15(2)12-19)31-22(3,4)21(27)28;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;;;;;/h8-14,20H,6-7,15-16H2,1-5H3;2*6-12,17,27H,5,13-14H2,1-4H3;6-12,18H,5,13-14H2,1-4H3,(H,27,28);1-4,9H,5-6H2;;;1H2;2*1H/q;;;;;;+1;;;/p-1/i;;;;;;;;1+1D;1+1.
What are the key properties of CID 157325026?
CID 157325026 has a molecular weight of 2194.19 g/mol, XLogP of 22.10, 46 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157325026 is sourced from PubChem (CID 157325026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).