CID 159773396

C194H233BF9N44Na2O28S — CID 159773396

IUPAC—
SMILESC/C(=C\N)c1cnnc2c1ccn2COC(=O)C(C)(C)C.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4C=O)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4C=O)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4CO)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4COS(C)(=O)=O)c3)cnnc21.COC(c1cc(C)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1.C[N-]O.N#CC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.N#CCC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.O.O=C(O)c1ccc([N+](=O)[O-])cc1.O=CC1=CCCC1.O=CC1=CCCC1.OC1CCCCC1O.OCC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.[B].[H-].[Na+].[Na+]
InChIInChI=1S/C22H20F9NO.C22H29N5O5S.C21H27N5O3.2C21H25N5O3.C16H16N6.C15H14N6.C15H17N5O.C15H20N4O2.C7H5NO4.C6H12O2.2C6H8O.CH4NO.B.2Na.H2O.H/c1-12-6-13(8-15(7-12)20(23,24)25)19(33-2,18-4-3-5-32-18)14-9-16(21(26,27)28)11-17(10-14)22(29,30)31;1-22(2,3)21(28)31-14-26-9-8-17-18(11-23-25-20(17)26)16-10-24-27(12-16)19-7-5-6-15(19)13-32-33(4,29)30;3*1-21(2,3)20(28)29-13-25-8-7-16-17(10-22-24-19(16)25)15-9-23-26(11-15)18-6-4-5-14(18)12-27;17-6-4-11-2-1-3-15(11)22-10-12(8-20-22)14-9-19-21-16-13(14)5-7-18-16;16-6-10-2-1-3-14(10)21-9-11(7-19-21)13-8-18-20-15-12(13)4-5-17-15;21-9-10-2-1-3-14(10)20-8-11(6-18-20)13-7-17-19-15-12(13)4-5-16-15;1-10(7-16)12-8-17-18-13-11(12)5-6-19(13)9-21-14(20)15(2,3)4;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-3-1-2-4-6(5)8;2*7-5-6-3-1-2-4-6;1-2-3;;;;;/h6-11,18,32H,3-5H2,1-2H3;8-12,15,19H,5-7,13-14H2,1-4H3;7-11,14,18,27H,4-6,12-13H2,1-3H3;2*7-12,14,18H,4-6,13H2,1-3H3;5,7-11,15H,1-4H2,(H,18,21);4-5,7-10,14H,1-3H2,(H,17,20);4-8,10,14,21H,1-3,9H2,(H,16,19);5-8H,9,16H2,1-4H3;1-4H,(H,9,10);5-8H,1-4H2;2*3,5H,1-2,4H2;3H,1H3;;;;1H2;/q;;;;;;;;;;;;;-1;;2*+1;;-1/b;;;;;;;;10-7+;;;;;;;;;;/t18-,19?;;;;;;;;;;;;;;;;;;/m1................../s1
InChIKeyRLEGAKYGQJEQJE-PDZAQPPPSA-N
MW3889.12 g/mol
LogP27.47
Rot. Bonds41

About CID 159773396

CID 159773396 (PubChem CID 159773396) has the molecular formula C194H233BF9N44Na2O28S and a molecular weight of 3889.12 g/mol.

Molecular Properties

Compound NameCID 159773396
PubChem CID159773396
Molecular FormulaC194H233BF9N44Na2O28S
Molecular Weight3889.12 g/mol
Exact Mass3886.76
IUPAC Name—
SMILESC/C(=C\N)c1cnnc2c1ccn2COC(=O)C(C)(C)C.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4C=O)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4C=O)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4CO)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4COS(C)(=O)=O)c3)cnnc21.COC(c1cc(C)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1.C[N-]O.N#CC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.N#CCC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.O.O=C(O)c1ccc([N+](=O)[O-])cc1.O=CC1=CCCC1.O=CC1=CCCC1.OC1CCCCC1O.OCC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.[B].[H-].[Na+].[Na+]
InChIInChI=1S/C22H20F9NO.C22H29N5O5S.C21H27N5O3.2C21H25N5O3.C16H16N6.C15H14N6.C15H17N5O.C15H20N4O2.C7H5NO4.C6H12O2.2C6H8O.CH4NO.B.2Na.H2O.H/c1-12-6-13(8-15(7-12)20(23,24)25)19(33-2,18-4-3-5-32-18)14-9-16(21(26,27)28)11-17(10-14)22(29,30)31;1-22(2,3)21(28)31-14-26-9-8-17-18(11-23-25-20(17)26)16-10-24-27(12-16)19-7-5-6-15(19)13-32-33(4,29)30;3*1-21(2,3)20(28)29-13-25-8-7-16-17(10-22-24-19(16)25)15-9-23-26(11-15)18-6-4-5-14(18)12-27;17-6-4-11-2-1-3-15(11)22-10-12(8-20-22)14-9-19-21-16-13(14)5-7-18-16;16-6-10-2-1-3-14(10)21-9-11(7-19-21)13-8-18-20-15-12(13)4-5-17-15;21-9-10-2-1-3-14(10)20-8-11(6-18-20)13-7-17-19-15-12(13)4-5-16-15;1-10(7-16)12-8-17-18-13-11(12)5-6-19(13)9-21-14(20)15(2,3)4;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-3-1-2-4-6(5)8;2*7-5-6-3-1-2-4-6;1-2-3;;;;;/h6-11,18,32H,3-5H2,1-2H3;8-12,15,19H,5-7,13-14H2,1-4H3;7-11,14,18,27H,4-6,12-13H2,1-3H3;2*7-12,14,18H,4-6,13H2,1-3H3;5,7-11,15H,1-4H2,(H,18,21);4-5,7-10,14H,1-3H2,(H,17,20);4-8,10,14,21H,1-3,9H2,(H,16,19);5-8H,9,16H2,1-4H3;1-4H,(H,9,10);5-8H,1-4H2;2*3,5H,1-2,4H2;3H,1H3;;;;1H2;/q;;;;;;;;;;;;;-1;;2*+1;;-1/b;;;;;;;;10-7+;;;;;;;;;;/t18-,19?;;;;;;;;;;;;;;;;;;/m1................../s1
InChIKeyRLEGAKYGQJEQJE-PDZAQPPPSA-N
XLogP27.47
TPSA968.20 Ų
H-Bond Donors11
H-Bond Acceptors65
Rotatable Bonds41
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003889.12
LogP ≤ 527.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1065

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Frequently Asked Questions

What is the IUPAC name of CID 159773396?
The IUPAC name of CID 159773396 (CID 159773396) is not available.
What is the SMILES notation for CID 159773396?
The canonical SMILES for CID 159773396 is C/C(=C\N)c1cnnc2c1ccn2COC(=O)C(C)(C)C.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4C=O)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4C=O)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4CO)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4COS(C)(=O)=O)c3)cnnc21.COC(c1cc(C)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1.C[N-]O.N#CC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.N#CCC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.O.O=C(O)c1ccc([N+](=O)[O-])cc1.O=CC1=CCCC1.O=CC1=CCCC1.OC1CCCCC1O.OCC1CCCC1n1cc(-c2cnnc3[nH]ccc23)cn1.[B].[H-].[Na+].[Na+].
What is the InChIKey of CID 159773396?
The InChIKey is RLEGAKYGQJEQJE-PDZAQPPPSA-N. The full InChI is InChI=1S/C22H20F9NO.C22H29N5O5S.C21H27N5O3.2C21H25N5O3.C16H16N6.C15H14N6.C15H17N5O.C15H20N4O2.C7H5NO4.C6H12O2.2C6H8O.CH4NO.B.2Na.H2O.H/c1-12-6-13(8-15(7-12)20(23,24)25)19(33-2,18-4-3-5-32-18)14-9-16(21(26,27)28)11-17(10-14)22(29,30)31;1-22(2,3)21(28)31-14-26-9-8-17-18(11-23-25-20(17)26)16-10-24-27(12-16)19-7-5-6-15(19)13-32-33(4,29)30;3*1-21(2,3)20(28)29-13-25-8-7-16-17(10-22-24-19(16)25)15-9-23-26(11-15)18-6-4-5-14(18)12-27;17-6-4-11-2-1-3-15(11)22-10-12(8-20-22)14-9-19-21-16-13(14)5-7-18-16;16-6-10-2-1-3-14(10)21-9-11(7-19-21)13-8-18-20-15-12(13)4-5-17-15;21-9-10-2-1-3-14(10)20-8-11(6-18-20)13-7-17-19-15-12(13)4-5-16-15;1-10(7-16)12-8-17-18-13-11(12)5-6-19(13)9-21-14(20)15(2,3)4;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-3-1-2-4-6(5)8;2*7-5-6-3-1-2-4-6;1-2-3;;;;;/h6-11,18,32H,3-5H2,1-2H3;8-12,15,19H,5-7,13-14H2,1-4H3;7-11,14,18,27H,4-6,12-13H2,1-3H3;2*7-12,14,18H,4-6,13H2,1-3H3;5,7-11,15H,1-4H2,(H,18,21);4-5,7-10,14H,1-3H2,(H,17,20);4-8,10,14,21H,1-3,9H2,(H,16,19);5-8H,9,16H2,1-4H3;1-4H,(H,9,10);5-8H,1-4H2;2*3,5H,1-2,4H2;3H,1H3;;;;1H2;/q;;;;;;;;;;;;;-1;;2*+1;;-1/b;;;;;;;;10-7+;;;;;;;;;;/t18-,19?;;;;;;;;;;;;;;;;;;/m1................../s1.
What are the key properties of CID 159773396?
CID 159773396 has a molecular weight of 3889.12 g/mol, XLogP of 27.47, 41 rotatable bonds, 11 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159773396 is sourced from PubChem (CID 159773396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).