CID 158142302

C141H184Cl6N15Na2O39PS — CID 158142302

IUPAC—
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)Cl)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.CC(Cl)OS(=O)(=O)Cl.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.O=C=O.O=P(=O)OO.[H-].[H]/N=C(\N)c1ccc(N)cc1.[Na+].[Na+].[O-][Cl+][O-]
InChIInChI=1S/C30H36N2O8.C30H36N2O7.C23H23ClN2O5.C20H20N2O3.C17H31N3O.C11H21NO4.C7H9N3.C2H4Cl2O3S.CO2.ClO2.2ClH.2Na.HO4P.H/c1-6-16(3)17(4)29(37)39-18(5)40-30(38)26-22(10-11-25(32-26)27(34)31-14-19-8-9-19)23-13-21(15-33)20(7-2)12-24(23)28(35)36;1-6-17(3)18(4)29(36)38-19(5)39-30(37)27-24(10-11-26(32-27)28(35)31-14-20-8-9-20)25-13-22(15-33)21(7-2)12-23(25)16-34;1-3-15-8-17(12-28)19(9-16(15)11-27)18-6-7-20(22(29)25-10-14-4-5-14)26-21(18)23(30)31-13(2)24;1-2-14-7-17(12-24)18(8-16(14)11-23)15-5-6-19(21-10-15)20(25)22-9-13-3-4-13;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;8-6-3-1-5(2-4-6)7(9)10;1-2(3)7-8(4,5)6;2*2-1-3;;;;;1-4-5(2)3;/h7,10-13,16-19,33H,2,6,8-9,14-15H2,1,3-5H3,(H,31,34)(H,35,36);7,10-13,16-20,33H,2,6,8-9,14-15H2,1,3-5H3,(H,31,35);3,6-9,12-14,27H,1,4-5,10-11H2,2H3,(H,25,29);2,5-8,10,12-13,23H,1,3-4,9,11H2,(H,22,25);15-16H,1-14H2,(H,18,19);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-4H,8H2,(H3,9,10);2H,1H3;;;2*1H;;;1H;/q;;;;;;;;;-1;;;2*+1;;-1/t16-,17-,18?;17-,18-,19?;;;;7-,8-;;;;;;;;;;/m00...0........../s1
InChIKeyCHQGJZDKAKRJDJ-CVRZVYENSA-N
MW3034.83 g/mol
LogP14.56
Rot. Bonds52

About CID 158142302

CID 158142302 (PubChem CID 158142302) has the molecular formula C141H184Cl6N15Na2O39PS and a molecular weight of 3034.83 g/mol.

Molecular Properties

Compound NameCID 158142302
PubChem CID158142302
Molecular FormulaC141H184Cl6N15Na2O39PS
Molecular Weight3034.83 g/mol
Exact Mass3030.03
IUPAC Name—
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)Cl)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.CC(Cl)OS(=O)(=O)Cl.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.O=C=O.O=P(=O)OO.[H-].[H]/N=C(\N)c1ccc(N)cc1.[Na+].[Na+].[O-][Cl+][O-]
InChIInChI=1S/C30H36N2O8.C30H36N2O7.C23H23ClN2O5.C20H20N2O3.C17H31N3O.C11H21NO4.C7H9N3.C2H4Cl2O3S.CO2.ClO2.2ClH.2Na.HO4P.H/c1-6-16(3)17(4)29(37)39-18(5)40-30(38)26-22(10-11-25(32-26)27(34)31-14-19-8-9-19)23-13-21(15-33)20(7-2)12-24(23)28(35)36;1-6-17(3)18(4)29(36)38-19(5)39-30(37)27-24(10-11-26(32-27)28(35)31-14-20-8-9-20)25-13-22(15-33)21(7-2)12-23(25)16-34;1-3-15-8-17(12-28)19(9-16(15)11-27)18-6-7-20(22(29)25-10-14-4-5-14)26-21(18)23(30)31-13(2)24;1-2-14-7-17(12-24)18(8-16(14)11-23)15-5-6-19(21-10-15)20(25)22-9-13-3-4-13;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;8-6-3-1-5(2-4-6)7(9)10;1-2(3)7-8(4,5)6;2*2-1-3;;;;;1-4-5(2)3;/h7,10-13,16-19,33H,2,6,8-9,14-15H2,1,3-5H3,(H,31,34)(H,35,36);7,10-13,16-20,33H,2,6,8-9,14-15H2,1,3-5H3,(H,31,35);3,6-9,12-14,27H,1,4-5,10-11H2,2H3,(H,25,29);2,5-8,10,12-13,23H,1,3-4,9,11H2,(H,22,25);15-16H,1-14H2,(H,18,19);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-4H,8H2,(H3,9,10);2H,1H3;;;2*1H;;;1H;/q;;;;;;;;;-1;;;2*+1;;-1/t16-,17-,18?;17-,18-,19?;;;;7-,8-;;;;;;;;;;/m00...0........../s1
InChIKeyCHQGJZDKAKRJDJ-CVRZVYENSA-N
XLogP14.56
TPSA844.50 Ų
H-Bond Donors16
H-Bond Acceptors44
Rotatable Bonds52
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003034.83
LogP ≤ 514.56
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1044

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158142302?
The IUPAC name of CID 158142302 (CID 158142302) is not available.
What is the SMILES notation for CID 158142302?
The canonical SMILES for CID 158142302 is C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)Cl)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.CC(Cl)OS(=O)(=O)Cl.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.O=C=O.O=P(=O)OO.[H-].[H]/N=C(\N)c1ccc(N)cc1.[Na+].[Na+].[O-][Cl+][O-].
What is the InChIKey of CID 158142302?
The InChIKey is CHQGJZDKAKRJDJ-CVRZVYENSA-N. The full InChI is InChI=1S/C30H36N2O8.C30H36N2O7.C23H23ClN2O5.C20H20N2O3.C17H31N3O.C11H21NO4.C7H9N3.C2H4Cl2O3S.CO2.ClO2.2ClH.2Na.HO4P.H/c1-6-16(3)17(4)29(37)39-18(5)40-30(38)26-22(10-11-25(32-26)27(34)31-14-19-8-9-19)23-13-21(15-33)20(7-2)12-24(23)28(35)36;1-6-17(3)18(4)29(36)38-19(5)39-30(37)27-24(10-11-26(32-27)28(35)31-14-20-8-9-20)25-13-22(15-33)21(7-2)12-23(25)16-34;1-3-15-8-17(12-28)19(9-16(15)11-27)18-6-7-20(22(29)25-10-14-4-5-14)26-21(18)23(30)31-13(2)24;1-2-14-7-17(12-24)18(8-16(14)11-23)15-5-6-19(21-10-15)20(25)22-9-13-3-4-13;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;8-6-3-1-5(2-4-6)7(9)10;1-2(3)7-8(4,5)6;2*2-1-3;;;;;1-4-5(2)3;/h7,10-13,16-19,33H,2,6,8-9,14-15H2,1,3-5H3,(H,31,34)(H,35,36);7,10-13,16-20,33H,2,6,8-9,14-15H2,1,3-5H3,(H,31,35);3,6-9,12-14,27H,1,4-5,10-11H2,2H3,(H,25,29);2,5-8,10,12-13,23H,1,3-4,9,11H2,(H,22,25);15-16H,1-14H2,(H,18,19);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-4H,8H2,(H3,9,10);2H,1H3;;;2*1H;;;1H;/q;;;;;;;;;-1;;;2*+1;;-1/t16-,17-,18?;17-,18-,19?;;;;7-,8-;;;;;;;;;;/m00...0........../s1.
What are the key properties of CID 158142302?
CID 158142302 has a molecular weight of 3034.83 g/mol, XLogP of 14.56, 52 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158142302 is sourced from PubChem (CID 158142302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).