CID 158882011

C122H161CsF10O27S3 — CID 158882011

IUPAC—
SMILESCCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CF)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.O=S(=O)([O-])F.[Cs+].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H27F5O7S.C20H28F4O4.C20H32O2.C19H28O3.C18H13S.C13H18O5.C12H16O3.Cs.FHO3S/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-4-17(2,3)15(25)28-19-8-12-5-13(9-19)7-18(6-12,11-19)16(26)27-14(10-21)20(22,23)24;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;;1-5(2,3)4/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-14H,4-11H2,1-3H3;12-17H,5-11H2,1-4H3;9-12H,5-8,13-14H2,1-4H3;1-13H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;;(H,2,3,4)/q;;;;+1;;;+1;/p-2
InChIKeyJDDJEQSDHUOVBX-UHFFFAOYSA-L
MW2478.69 g/mol
LogP24.54
Rot. Bonds29

About CID 158882011

CID 158882011 (PubChem CID 158882011) has the molecular formula C122H161CsF10O27S3 and a molecular weight of 2478.69 g/mol.

Molecular Properties

Compound NameCID 158882011
PubChem CID158882011
Molecular FormulaC122H161CsF10O27S3
Molecular Weight2478.69 g/mol
Exact Mass2476.93
IUPAC Name—
SMILESCCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CF)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.O=S(=O)([O-])F.[Cs+].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H27F5O7S.C20H28F4O4.C20H32O2.C19H28O3.C18H13S.C13H18O5.C12H16O3.Cs.FHO3S/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-4-17(2,3)15(25)28-19-8-12-5-13(9-19)7-18(6-12,11-19)16(26)27-14(10-21)20(22,23)24;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;;1-5(2,3)4/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-14H,4-11H2,1-3H3;12-17H,5-11H2,1-4H3;9-12H,5-8,13-14H2,1-4H3;1-13H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;;(H,2,3,4)/q;;;;+1;;;+1;/p-2
InChIKeyJDDJEQSDHUOVBX-UHFFFAOYSA-L
XLogP24.54
TPSA389.79 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002478.69
LogP ≤ 524.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158882011?
The IUPAC name of CID 158882011 (CID 158882011) is not available.
What is the SMILES notation for CID 158882011?
The canonical SMILES for CID 158882011 is CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CF)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.O=S(=O)([O-])F.[Cs+].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of CID 158882011?
The InChIKey is JDDJEQSDHUOVBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H27F5O7S.C20H28F4O4.C20H32O2.C19H28O3.C18H13S.C13H18O5.C12H16O3.Cs.FHO3S/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-4-17(2,3)15(25)28-19-8-12-5-13(9-19)7-18(6-12,11-19)16(26)27-14(10-21)20(22,23)24;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;;1-5(2,3)4/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-14H,4-11H2,1-3H3;12-17H,5-11H2,1-4H3;9-12H,5-8,13-14H2,1-4H3;1-13H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;;(H,2,3,4)/q;;;;+1;;;+1;/p-2.
What are the key properties of CID 158882011?
CID 158882011 has a molecular weight of 2478.69 g/mol, XLogP of 24.54, 29 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158882011 is sourced from PubChem (CID 158882011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).