CID 159900940

C142H168N12O36 — CID 159900940

IUPAC—
SMILESC=C(OCC[NH+](C)C)C(OCC[NH+](C)C)C(C)C.C=CC(=O)OCC[NH+](C)C.C=CC(=O)OCC[NH+](C)C.C=CC(=O)OCC[NH+](C)C.CC(C)CC(=O)OCC[NH+](C)C.CCC(=O)c1cc(C(=O)Cc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].CNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].CNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.[2H][3H]
InChIInChI=1S/C26H22O7.2C24H20N2O7.C24H16N2O5.C14H30N2O2.C9H19NO2.3C7H13NO2.H2/c1-3-23(27)19-13-20(22(26(31)32)14-21(19)25(29)30)24(28)12-16-6-10-18(11-7-16)33-17-8-4-15(2)5-9-17;2*1-13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)26-22(28)18-11-17(21(27)25-2)19(23(29)30)12-20(18)24(31)32;1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-12(2)14(18-11-9-16(6)7)13(3)17-10-8-15(4)5;1-8(2)7-9(11)12-6-5-10(3)4;3*1-4-7(9)10-6-5-8(2)3;/h4-11,13-14H,3,12H2,1-2H3,(H,29,30)(H,31,32);2*3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32);3-12H,1-2H3;12,14H,3,8-11H2,1-2,4-7H3;8H,5-7H2,1-4H3;3*4H,1,5-6H2,2-3H3;1H/i;;;;;;;;;1+2D
InChIKeyNVYHQCYZXNIQES-GSSODBKUSA-N
MW2621.97 g/mol
LogP2.72
Rot. Bonds53

About CID 159900940

CID 159900940 (PubChem CID 159900940) has the molecular formula C142H168N12O36 and a molecular weight of 2621.97 g/mol.

Molecular Properties

Compound NameCID 159900940
PubChem CID159900940
Molecular FormulaC142H168N12O36
Molecular Weight2621.97 g/mol
Exact Mass2620.18
IUPAC Name—
SMILESC=C(OCC[NH+](C)C)C(OCC[NH+](C)C)C(C)C.C=CC(=O)OCC[NH+](C)C.C=CC(=O)OCC[NH+](C)C.C=CC(=O)OCC[NH+](C)C.CC(C)CC(=O)OCC[NH+](C)C.CCC(=O)c1cc(C(=O)Cc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].CNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].CNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.[2H][3H]
InChIInChI=1S/C26H22O7.2C24H20N2O7.C24H16N2O5.C14H30N2O2.C9H19NO2.3C7H13NO2.H2/c1-3-23(27)19-13-20(22(26(31)32)14-21(19)25(29)30)24(28)12-16-6-10-18(11-7-16)33-17-8-4-15(2)5-9-17;2*1-13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)26-22(28)18-11-17(21(27)25-2)19(23(29)30)12-20(18)24(31)32;1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-12(2)14(18-11-9-16(6)7)13(3)17-10-8-15(4)5;1-8(2)7-9(11)12-6-5-10(3)4;3*1-4-7(9)10-6-5-8(2)3;/h4-11,13-14H,3,12H2,1-2H3,(H,29,30)(H,31,32);2*3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32);3-12H,1-2H3;12,14H,3,8-11H2,1-2,4-7H3;8H,5-7H2,1-4H3;3*4H,1,5-6H2,2-3H3;1H/i;;;;;;;;;1+2D
InChIKeyNVYHQCYZXNIQES-GSSODBKUSA-N
XLogP2.72
TPSA656.68 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds53
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002621.97
LogP ≤ 52.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159900940?
The IUPAC name of CID 159900940 (CID 159900940) is not available.
What is the SMILES notation for CID 159900940?
The canonical SMILES for CID 159900940 is C=C(OCC[NH+](C)C)C(OCC[NH+](C)C)C(C)C.C=CC(=O)OCC[NH+](C)C.C=CC(=O)OCC[NH+](C)C.C=CC(=O)OCC[NH+](C)C.CC(C)CC(=O)OCC[NH+](C)C.CCC(=O)c1cc(C(=O)Cc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].CNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].CNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c(C(=O)[O-])cc1C(=O)[O-].Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.[2H][3H].
What is the InChIKey of CID 159900940?
The InChIKey is NVYHQCYZXNIQES-GSSODBKUSA-N. The full InChI is InChI=1S/C26H22O7.2C24H20N2O7.C24H16N2O5.C14H30N2O2.C9H19NO2.3C7H13NO2.H2/c1-3-23(27)19-13-20(22(26(31)32)14-21(19)25(29)30)24(28)12-16-6-10-18(11-7-16)33-17-8-4-15(2)5-9-17;2*1-13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)26-22(28)18-11-17(21(27)25-2)19(23(29)30)12-20(18)24(31)32;1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-12(2)14(18-11-9-16(6)7)13(3)17-10-8-15(4)5;1-8(2)7-9(11)12-6-5-10(3)4;3*1-4-7(9)10-6-5-8(2)3;/h4-11,13-14H,3,12H2,1-2H3,(H,29,30)(H,31,32);2*3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32);3-12H,1-2H3;12,14H,3,8-11H2,1-2,4-7H3;8H,5-7H2,1-4H3;3*4H,1,5-6H2,2-3H3;1H/i;;;;;;;;;1+2D.
What are the key properties of CID 159900940?
CID 159900940 has a molecular weight of 2621.97 g/mol, XLogP of 2.72, 53 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159900940 is sourced from PubChem (CID 159900940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).