CID 157227231

C175H208BCl3F4N18NaO42 — CID 157227231

IUPAC—
SMILESC1CCOC1.CC(=O)C(CCNC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1.CC(=O)CN1CCC(c2ccc(CC(=O)OCc3ccccc3)cc2)C1=O.CC(=O)CN1CCC(c2ccc(N)cc2)C1=O.CC(=O)OOC(C)=O.CC(C)(O)CN1CCC(c2ccc(N)cc2)C1=O.CC(C)(O)CN1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2)C1=O.CCOC(=O)C=O.CCOC(=O)CN1CCC(c2ccc([N+](=O)[O-])cc2)C1=O.CO.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCN(CC(C)(C)O)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.ClCCl.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C36H36F2N4O5.C22H26N2O4.C22H23NO4.C21H16ClF2N3O3.C16H22N2O5.C14H16N2O5.C14H20N2O2.C13H16N2O2.C4H6O4.C4H6O3.C4H8O.C2H3BO2.CH2Cl2.2CH4O.Na/c1-36(2,45)20-41-15-14-25(34(41)43)22-10-8-21(9-11-22)16-28-32-29(40-33(39-28)31-26(37)6-5-7-27(31)38)19-42(35(32)44)18-23-12-13-24(46-3)17-30(23)47-4;1-22(2,27)15-24-13-12-19(20(24)25)17-8-10-18(11-9-17)23-21(26)28-14-16-6-4-3-5-7-16;1-16(24)14-23-12-11-20(22(23)26)19-9-7-17(8-10-19)13-21(25)27-15-18-5-3-2-4-6-18;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-11(19)14(9-10-17-15(20)23-16(2,3)4)12-5-7-13(8-6-12)18(21)22;1-2-21-13(17)9-15-8-7-12(14(15)18)10-3-5-11(6-4-10)16(19)20;1-14(2,18)9-16-8-7-12(13(16)17)10-3-5-11(15)6-4-10;1-9(16)8-15-7-6-12(13(15)17)10-2-4-11(14)5-3-10;1-3(5)7-8-4(2)6;1-2-7-4(6)3-5;1-2-4-5-3-1;1-2(4)5-3;2-1-3;2*1-2;/h5-13,17,25,45H,14-16,18-20H2,1-4H3;3-11,19,27H,12-15H2,1-2H3,(H,23,26);2-10,20H,11-15H2,1H3;3-8H,9-10H2,1-2H3;5-8,14H,9-10H2,1-4H3,(H,17,20);3-6,12H,2,7-9H2,1H3;3-6,12,18H,7-9,15H2,1-2H3;2-5,12H,6-8,14H2,1H3;1-2H3;3H,2H2,1H3;1-4H2;1H3;1H2;2*2H,1H3;/q;;;;;;;;;;;-1;;;;+1
InChIKeyXHARMYICBUDUAP-UHFFFAOYSA-N
MW3451.83 g/mol
LogP20.95
Rot. Bonds47

About CID 157227231

CID 157227231 (PubChem CID 157227231) has the molecular formula C175H208BCl3F4N18NaO42 and a molecular weight of 3451.83 g/mol.

Molecular Properties

Compound NameCID 157227231
PubChem CID157227231
Molecular FormulaC175H208BCl3F4N18NaO42
Molecular Weight3451.83 g/mol
Exact Mass3448.37
IUPAC Name—
SMILESC1CCOC1.CC(=O)C(CCNC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1.CC(=O)CN1CCC(c2ccc(CC(=O)OCc3ccccc3)cc2)C1=O.CC(=O)CN1CCC(c2ccc(N)cc2)C1=O.CC(=O)OOC(C)=O.CC(C)(O)CN1CCC(c2ccc(N)cc2)C1=O.CC(C)(O)CN1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2)C1=O.CCOC(=O)C=O.CCOC(=O)CN1CCC(c2ccc([N+](=O)[O-])cc2)C1=O.CO.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCN(CC(C)(C)O)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.ClCCl.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C36H36F2N4O5.C22H26N2O4.C22H23NO4.C21H16ClF2N3O3.C16H22N2O5.C14H16N2O5.C14H20N2O2.C13H16N2O2.C4H6O4.C4H6O3.C4H8O.C2H3BO2.CH2Cl2.2CH4O.Na/c1-36(2,45)20-41-15-14-25(34(41)43)22-10-8-21(9-11-22)16-28-32-29(40-33(39-28)31-26(37)6-5-7-27(31)38)19-42(35(32)44)18-23-12-13-24(46-3)17-30(23)47-4;1-22(2,27)15-24-13-12-19(20(24)25)17-8-10-18(11-9-17)23-21(26)28-14-16-6-4-3-5-7-16;1-16(24)14-23-12-11-20(22(23)26)19-9-7-17(8-10-19)13-21(25)27-15-18-5-3-2-4-6-18;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-11(19)14(9-10-17-15(20)23-16(2,3)4)12-5-7-13(8-6-12)18(21)22;1-2-21-13(17)9-15-8-7-12(14(15)18)10-3-5-11(6-4-10)16(19)20;1-14(2,18)9-16-8-7-12(13(16)17)10-3-5-11(15)6-4-10;1-9(16)8-15-7-6-12(13(15)17)10-2-4-11(14)5-3-10;1-3(5)7-8-4(2)6;1-2-7-4(6)3-5;1-2-4-5-3-1;1-2(4)5-3;2-1-3;2*1-2;/h5-13,17,25,45H,14-16,18-20H2,1-4H3;3-11,19,27H,12-15H2,1-2H3,(H,23,26);2-10,20H,11-15H2,1H3;3-8H,9-10H2,1-2H3;5-8,14H,9-10H2,1-4H3,(H,17,20);3-6,12H,2,7-9H2,1H3;3-6,12,18H,7-9,15H2,1-2H3;2-5,12H,6-8,14H2,1H3;1-2H3;3H,2H2,1H3;1-4H2;1H3;1H2;2*2H,1H3;/q;;;;;;;;;;;-1;;;;+1
InChIKeyXHARMYICBUDUAP-UHFFFAOYSA-N
XLogP20.95
TPSA802.40 Ų
H-Bond Donors9
H-Bond Acceptors48
Rotatable Bonds47
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003451.83
LogP ≤ 520.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157227231?
The IUPAC name of CID 157227231 (CID 157227231) is not available.
What is the SMILES notation for CID 157227231?
The canonical SMILES for CID 157227231 is C1CCOC1.CC(=O)C(CCNC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1.CC(=O)CN1CCC(c2ccc(CC(=O)OCc3ccccc3)cc2)C1=O.CC(=O)CN1CCC(c2ccc(N)cc2)C1=O.CC(=O)OOC(C)=O.CC(C)(O)CN1CCC(c2ccc(N)cc2)C1=O.CC(C)(O)CN1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2)C1=O.CCOC(=O)C=O.CCOC(=O)CN1CCC(c2ccc([N+](=O)[O-])cc2)C1=O.CO.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCN(CC(C)(C)O)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.ClCCl.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 157227231?
The InChIKey is XHARMYICBUDUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O5.C22H26N2O4.C22H23NO4.C21H16ClF2N3O3.C16H22N2O5.C14H16N2O5.C14H20N2O2.C13H16N2O2.C4H6O4.C4H6O3.C4H8O.C2H3BO2.CH2Cl2.2CH4O.Na/c1-36(2,45)20-41-15-14-25(34(41)43)22-10-8-21(9-11-22)16-28-32-29(40-33(39-28)31-26(37)6-5-7-27(31)38)19-42(35(32)44)18-23-12-13-24(46-3)17-30(23)47-4;1-22(2,27)15-24-13-12-19(20(24)25)17-8-10-18(11-9-17)23-21(26)28-14-16-6-4-3-5-7-16;1-16(24)14-23-12-11-20(22(23)26)19-9-7-17(8-10-19)13-21(25)27-15-18-5-3-2-4-6-18;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-11(19)14(9-10-17-15(20)23-16(2,3)4)12-5-7-13(8-6-12)18(21)22;1-2-21-13(17)9-15-8-7-12(14(15)18)10-3-5-11(6-4-10)16(19)20;1-14(2,18)9-16-8-7-12(13(16)17)10-3-5-11(15)6-4-10;1-9(16)8-15-7-6-12(13(15)17)10-2-4-11(14)5-3-10;1-3(5)7-8-4(2)6;1-2-7-4(6)3-5;1-2-4-5-3-1;1-2(4)5-3;2-1-3;2*1-2;/h5-13,17,25,45H,14-16,18-20H2,1-4H3;3-11,19,27H,12-15H2,1-2H3,(H,23,26);2-10,20H,11-15H2,1H3;3-8H,9-10H2,1-2H3;5-8,14H,9-10H2,1-4H3,(H,17,20);3-6,12H,2,7-9H2,1H3;3-6,12,18H,7-9,15H2,1-2H3;2-5,12H,6-8,14H2,1H3;1-2H3;3H,2H2,1H3;1-4H2;1H3;1H2;2*2H,1H3;/q;;;;;;;;;;;-1;;;;+1.
What are the key properties of CID 157227231?
CID 157227231 has a molecular weight of 3451.83 g/mol, XLogP of 20.95, 47 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157227231 is sourced from PubChem (CID 157227231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).