CID 158966270

C96H99F3N4O18S3 — CID 158966270

IUPAC—
SMILESC.CC(O)(CN)c1cccc(-c2csc3c(F)cccc23)n1.COc1cc(C(=O)CCC(C)(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1ccc(COCCOc2ccc(C(=O)CCC(C)(O)c3cccc(-c4csc5c(F)cccc45)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)O)cc2O)cc1.[2H][2H]
InChIInChI=1S/C35H34FNO6S.C27H26FNO5S.C17H18O6.C16H15FN2OS.CH4.H2/c1-35(39,33-9-5-8-29(37-33)27-22-44-34-26(27)6-4-7-28(34)36)17-16-30(38)24-12-15-31(32(20-24)41-3)43-19-18-42-21-23-10-13-25(40-2)14-11-23;1-27(32,12-11-22(31)17-9-10-23(34-14-13-30)24(15-17)33-2)25-8-4-7-21(29-25)19-16-35-26-18(19)5-3-6-20(26)28;1-21-14-5-2-12(3-6-14)11-22-8-9-23-16-7-4-13(17(19)20)10-15(16)18;1-16(20,9-18)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)17;;/h4-15,20,22,39H,16-19,21H2,1-3H3;3-10,15-16,30,32H,11-14H2,1-2H3;2-7,10,18H,8-9,11H2,1H3,(H,19,20);2-8,20H,9,18H2,1H3;1H4;1H/i;;;;;1+1D
InChIKeyJNFYOFZTKVQLOB-RUMSNVNRSA-N
MW1752.07 g/mol
LogP19.78
Rot. Bonds35

About CID 158966270

CID 158966270 (PubChem CID 158966270) has the molecular formula C96H99F3N4O18S3 and a molecular weight of 1752.07 g/mol.

Molecular Properties

Compound NameCID 158966270
PubChem CID158966270
Molecular FormulaC96H99F3N4O18S3
Molecular Weight1752.07 g/mol
Exact Mass1750.62
IUPAC Name—
SMILESC.CC(O)(CN)c1cccc(-c2csc3c(F)cccc23)n1.COc1cc(C(=O)CCC(C)(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1ccc(COCCOc2ccc(C(=O)CCC(C)(O)c3cccc(-c4csc5c(F)cccc45)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)O)cc2O)cc1.[2H][2H]
InChIInChI=1S/C35H34FNO6S.C27H26FNO5S.C17H18O6.C16H15FN2OS.CH4.H2/c1-35(39,33-9-5-8-29(37-33)27-22-44-34-26(27)6-4-7-28(34)36)17-16-30(38)24-12-15-31(32(20-24)41-3)43-19-18-42-21-23-10-13-25(40-2)14-11-23;1-27(32,12-11-22(31)17-9-10-23(34-14-13-30)24(15-17)33-2)25-8-4-7-21(29-25)19-16-35-26-18(19)5-3-6-20(26)28;1-21-14-5-2-12(3-6-14)11-22-8-9-23-16-7-4-13(17(19)20)10-15(16)18;1-16(20,9-18)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)17;;/h4-15,20,22,39H,16-19,21H2,1-3H3;3-10,15-16,30,32H,11-14H2,1-2H3;2-7,10,18H,8-9,11H2,1H3,(H,19,20);2-8,20H,9,18H2,1H3;1H4;1H/i;;;;;1+1D
InChIKeyJNFYOFZTKVQLOB-RUMSNVNRSA-N
XLogP19.78
TPSA320.35 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001752.07
LogP ≤ 519.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158966270?
The IUPAC name of CID 158966270 (CID 158966270) is not available.
What is the SMILES notation for CID 158966270?
The canonical SMILES for CID 158966270 is C.CC(O)(CN)c1cccc(-c2csc3c(F)cccc23)n1.COc1cc(C(=O)CCC(C)(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1ccc(COCCOc2ccc(C(=O)CCC(C)(O)c3cccc(-c4csc5c(F)cccc45)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)O)cc2O)cc1.[2H][2H].
What is the InChIKey of CID 158966270?
The InChIKey is JNFYOFZTKVQLOB-RUMSNVNRSA-N. The full InChI is InChI=1S/C35H34FNO6S.C27H26FNO5S.C17H18O6.C16H15FN2OS.CH4.H2/c1-35(39,33-9-5-8-29(37-33)27-22-44-34-26(27)6-4-7-28(34)36)17-16-30(38)24-12-15-31(32(20-24)41-3)43-19-18-42-21-23-10-13-25(40-2)14-11-23;1-27(32,12-11-22(31)17-9-10-23(34-14-13-30)24(15-17)33-2)25-8-4-7-21(29-25)19-16-35-26-18(19)5-3-6-20(26)28;1-21-14-5-2-12(3-6-14)11-22-8-9-23-16-7-4-13(17(19)20)10-15(16)18;1-16(20,9-18)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)17;;/h4-15,20,22,39H,16-19,21H2,1-3H3;3-10,15-16,30,32H,11-14H2,1-2H3;2-7,10,18H,8-9,11H2,1H3,(H,19,20);2-8,20H,9,18H2,1H3;1H4;1H/i;;;;;1+1D.
What are the key properties of CID 158966270?
CID 158966270 has a molecular weight of 1752.07 g/mol, XLogP of 19.78, 35 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158966270 is sourced from PubChem (CID 158966270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).