CID 160536634

C122H150Cl2F5N13O31 — CID 160536634

IUPAC—

SMILESC.C.C.C.CCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)N(C)C)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)N(C)C)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)O)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(C)=O)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3OCC(C)=O)cc2n(C)c1=O.ClCCl.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]

InChIInChI=1S/C27H29FN2O7.C24H27FN4O5.C23H24FN3O6.C22H21FN2O6.C21H19FN2O7.CH2Cl2.4CH4.6H2/c1-7-35-25(33)21-23(37-26(34)27(3,4)5)22-19(30(6)24(21)32)11-16(13-29-22)10-17-8-9-18(28)12-20(17)36-14-15(2)31;1-5-8-26-23(32)20-22(31)21-17(29(4)24(20)33)10-14(12-27-21)9-15-6-7-16(25)11-18(15)34-13-19(30)28(2)3;1-5-32-23(31)19-21(29)20-16(27(4)22(19)30)9-13(11-25-20)8-14-6-7-15(24)10-17(14)33-12-18(28)26(2)3;1-4-30-22(29)18-20(27)19-16(25(3)21(18)28)8-13(10-24-19)7-14-5-6-15(23)9-17(14)31-11-12(2)26;1-3-30-21(29)17-19(27)18-14(24(2)20(17)28)7-11(9-23-18)6-12-4-5-13(22)8-15(12)31-10-16(25)26;2-1-3;;;;;;;;;;/h8-9,11-13H,7,10,14H2,1-6H3;6-7,10-12,31H,5,8-9,13H2,1-4H3,(H,26,32);6-7,9-11,29H,5,8,12H2,1-4H3;5-6,8-10,27H,4,7,11H2,1-3H3;4-5,7-9,27H,3,6,10H2,1-2H3,(H,25,26);1H2;4*1H4;6*1H/i;;;;;;;;;;4*1+1D;2*1+1

InChIKeyQWFXJUQMAWDZBU-FBRIYFGCSA-N

MW2470.56 g/mol

LogP17.71

Rot. Bonds37

About CID 160536634

CID 160536634 (PubChem CID 160536634) has the molecular formula C122H150Cl2F5N13O31 and a molecular weight of 2470.56 g/mol.

Molecular Properties

Compound Name	CID 160536634
PubChem CID	160536634
Molecular Formula	C122H150Cl2F5N13O31
Molecular Weight	2470.56 g/mol
Exact Mass	2468.05
IUPAC Name	—
SMILES	C.C.C.C.CCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)N(C)C)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)N(C)C)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)O)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(C)=O)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3OCC(C)=O)cc2n(C)c1=O.ClCCl.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChI	InChI=1S/C27H29FN2O7.C24H27FN4O5.C23H24FN3O6.C22H21FN2O6.C21H19FN2O7.CH2Cl2.4CH4.6H2/c1-7-35-25(33)21-23(37-26(34)27(3,4)5)22-19(30(6)24(21)32)11-16(13-29-22)10-17-8-9-18(28)12-20(17)36-14-15(2)31;1-5-8-26-23(32)20-22(31)21-17(29(4)24(20)33)10-14(12-27-21)9-15-6-7-16(25)11-18(15)34-13-19(30)28(2)3;1-5-32-23(31)19-21(29)20-16(27(4)22(19)30)9-13(11-25-20)8-14-6-7-15(24)10-17(14)33-12-18(28)26(2)3;1-4-30-22(29)18-20(27)19-16(25(3)21(18)28)8-13(10-24-19)7-14-5-6-15(23)9-17(14)31-11-12(2)26;1-3-30-21(29)17-19(27)18-14(24(2)20(17)28)7-11(9-23-18)6-12-4-5-13(22)8-15(12)31-10-16(25)26;2-1-3;;;;;;;;;;/h8-9,11-13H,7,10,14H2,1-6H3;6-7,10-12,31H,5,8-9,13H2,1-4H3,(H,26,32);6-7,9-11,29H,5,8,12H2,1-4H3;5-6,8-10,27H,4,7,11H2,1-3H3;4-5,7-9,27H,3,6,10H2,1-2H3,(H,25,26);1H2;41H4;61H/i;;;;;;;;;;41+1D;21+1
InChIKey	QWFXJUQMAWDZBU-FBRIYFGCSA-N
XLogP	17.71
TPSA	574.18 Å²
H-Bond Donors	6
H-Bond Acceptors	40
Rotatable Bonds	37
Heavy Atoms	173
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.56
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160536634?

The IUPAC name of CID 160536634 (CID 160536634) is not available.

What is the SMILES notation for CID 160536634?

The canonical SMILES for CID 160536634 is C.C.C.C.CCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)N(C)C)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)N(C)C)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(=O)O)cc2n(C)c1=O.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3OCC(C)=O)cc2n(C)c1=O.CCOC(=O)c1c(OC(=O)C(C)(C)C)c2ncc(Cc3ccc(F)cc3OCC(C)=O)cc2n(C)c1=O.ClCCl.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].

What is the InChIKey of CID 160536634?

The InChIKey is QWFXJUQMAWDZBU-FBRIYFGCSA-N. The full InChI is InChI=1S/C27H29FN2O7.C24H27FN4O5.C23H24FN3O6.C22H21FN2O6.C21H19FN2O7.CH2Cl2.4CH4.6H2/c1-7-35-25(33)21-23(37-26(34)27(3,4)5)22-19(30(6)24(21)32)11-16(13-29-22)10-17-8-9-18(28)12-20(17)36-14-15(2)31;1-5-8-26-23(32)20-22(31)21-17(29(4)24(20)33)10-14(12-27-21)9-15-6-7-16(25)11-18(15)34-13-19(30)28(2)3;1-5-32-23(31)19-21(29)20-16(27(4)22(19)30)9-13(11-25-20)8-14-6-7-15(24)10-17(14)33-12-18(28)26(2)3;1-4-30-22(29)18-20(27)19-16(25(3)21(18)28)8-13(10-24-19)7-14-5-6-15(23)9-17(14)31-11-12(2)26;1-3-30-21(29)17-19(27)18-14(24(2)20(17)28)7-11(9-23-18)6-12-4-5-13(22)8-15(12)31-10-16(25)26;2-1-3;;;;;;;;;;/h8-9,11-13H,7,10,14H2,1-6H3;6-7,10-12,31H,5,8-9,13H2,1-4H3,(H,26,32);6-7,9-11,29H,5,8,12H2,1-4H3;5-6,8-10,27H,4,7,11H2,1-3H3;4-5,7-9,27H,3,6,10H2,1-2H3,(H,25,26);1H2;4*1H4;6*1H/i;;;;;;;;;;4*1+1D;2*1+1.

What are the key properties of CID 160536634?

CID 160536634 has a molecular weight of 2470.56 g/mol, XLogP of 17.71, 37 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160536634 is sourced from PubChem (CID 160536634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).