CID 158907487

C178H231AlCl7LiN30O32PS2 — CID 158907487

IUPAC—
SMILESC1CCOC1.CCO.CCO.CCOC(=O)c1cc(C)c(N)c(N)c1.CCOC(=O)c1cc(C)c2[nH]c(=O)[nH]c2c1.CCOC(=O)c1cc(C)c2c(c1)nc(NC1CCN(Cc3ccccc3)CC1)n2Cc1nc(C)ccc1O.CCOC(=O)c1cc(C)c2nc(Cl)[nH]c2c1.CCOC(=O)c1cc(C)c2nc(NC3CCN(Cc4ccccc4)CC3)[nH]c2c1.CCOC(=O)c1cc(C)c2nc(NC3CCN(Cc4ccccc4)CC3)n(Cc3nc(C)ccc3O)c2c1.Cc1cc(C(=O)O)cc(N)c1N.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3c(C)cc(CO)cc32)n1.Cl.Cl.NC1CCN(Cc2ccccc2)CC1.O=P(Cl)(Cl)Cl.O=S(=O)(O)O.O=S(=O)(O)O.[Al].[H-].[Li+]
InChIInChI=1S/2C30H35N5O3.C28H33N5O2.C23H28N4O2.C12H18N2.C11H11ClN2O2.C11H12N2O3.C10H14N2O2.C8H10N2O2.C7H8ClNO.C4H8O.2C2H6O.Al.Cl3OP.2ClH.Li.2H2O4S.H/c1-4-38-29(37)23-16-20(2)28-26(17-23)35(19-25-27(36)11-10-21(3)31-25)30(33-28)32-24-12-14-34(15-13-24)18-22-8-6-5-7-9-22;1-4-38-29(37)23-16-20(2)28-25(17-23)33-30(35(28)19-26-27(36)11-10-21(3)31-26)32-24-12-14-34(15-13-24)18-22-8-6-5-7-9-22;1-19-14-22(18-34)15-25-27(19)31-28(33(25)17-24-26(35)9-8-20(2)29-24)30-23-10-12-32(13-11-23)16-21-6-4-3-5-7-21;1-3-29-22(28)18-13-16(2)21-20(14-18)25-23(26-21)24-19-9-11-27(12-10-19)15-17-7-5-4-6-8-17;13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;1-3-16-10(15)7-4-6(2)9-8(5-7)13-11(12)14-9;1-3-16-10(14)7-4-6(2)9-8(5-7)12-11(15)13-9;1-3-14-10(13)7-4-6(2)9(12)8(11)5-7;1-4-2-5(8(11)12)3-6(9)7(4)10;1-5-2-3-7(10)6(4-8)9-5;1-2-4-5-3-1;2*1-2-3;;1-5(2,3)4;;;;2*1-5(2,3)4;/h2*5-11,16-17,24,36H,4,12-15,18-19H2,1-3H3,(H,32,33);3-9,14-15,23,34-35H,10-13,16-18H2,1-2H3,(H,30,31);4-8,13-14,19H,3,9-12,15H2,1-2H3,(H2,24,25,26);1-5,12H,6-10,13H2;4-5H,3H2,1-2H3,(H,13,14);4-5H,3H2,1-2H3,(H2,12,13,15);4-5H,3,11-12H2,1-2H3;2-3H,9-10H2,1H3,(H,11,12);2-3,10H,4H2,1H3;1-4H2;2*3H,2H2,1H3;;;2*1H;;2*(H2,1,2,3,4);/q;;;;;;;;;;;;;;;;;+1;;;-1
InChIKeyWGEAWFHVYTWDAO-UHFFFAOYSA-N
MW3680.19 g/mol
LogP28.17
Rot. Bonds39

About CID 158907487

CID 158907487 (PubChem CID 158907487) has the molecular formula C178H231AlCl7LiN30O32PS2 and a molecular weight of 3680.19 g/mol.

Molecular Properties

Compound NameCID 158907487
PubChem CID158907487
Molecular FormulaC178H231AlCl7LiN30O32PS2
Molecular Weight3680.19 g/mol
Exact Mass3674.43
IUPAC Name—
SMILESC1CCOC1.CCO.CCO.CCOC(=O)c1cc(C)c(N)c(N)c1.CCOC(=O)c1cc(C)c2[nH]c(=O)[nH]c2c1.CCOC(=O)c1cc(C)c2c(c1)nc(NC1CCN(Cc3ccccc3)CC1)n2Cc1nc(C)ccc1O.CCOC(=O)c1cc(C)c2nc(Cl)[nH]c2c1.CCOC(=O)c1cc(C)c2nc(NC3CCN(Cc4ccccc4)CC3)[nH]c2c1.CCOC(=O)c1cc(C)c2nc(NC3CCN(Cc4ccccc4)CC3)n(Cc3nc(C)ccc3O)c2c1.Cc1cc(C(=O)O)cc(N)c1N.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3c(C)cc(CO)cc32)n1.Cl.Cl.NC1CCN(Cc2ccccc2)CC1.O=P(Cl)(Cl)Cl.O=S(=O)(O)O.O=S(=O)(O)O.[Al].[H-].[Li+]
InChIInChI=1S/2C30H35N5O3.C28H33N5O2.C23H28N4O2.C12H18N2.C11H11ClN2O2.C11H12N2O3.C10H14N2O2.C8H10N2O2.C7H8ClNO.C4H8O.2C2H6O.Al.Cl3OP.2ClH.Li.2H2O4S.H/c1-4-38-29(37)23-16-20(2)28-26(17-23)35(19-25-27(36)11-10-21(3)31-25)30(33-28)32-24-12-14-34(15-13-24)18-22-8-6-5-7-9-22;1-4-38-29(37)23-16-20(2)28-25(17-23)33-30(35(28)19-26-27(36)11-10-21(3)31-26)32-24-12-14-34(15-13-24)18-22-8-6-5-7-9-22;1-19-14-22(18-34)15-25-27(19)31-28(33(25)17-24-26(35)9-8-20(2)29-24)30-23-10-12-32(13-11-23)16-21-6-4-3-5-7-21;1-3-29-22(28)18-13-16(2)21-20(14-18)25-23(26-21)24-19-9-11-27(12-10-19)15-17-7-5-4-6-8-17;13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;1-3-16-10(15)7-4-6(2)9-8(5-7)13-11(12)14-9;1-3-16-10(14)7-4-6(2)9-8(5-7)12-11(15)13-9;1-3-14-10(13)7-4-6(2)9(12)8(11)5-7;1-4-2-5(8(11)12)3-6(9)7(4)10;1-5-2-3-7(10)6(4-8)9-5;1-2-4-5-3-1;2*1-2-3;;1-5(2,3)4;;;;2*1-5(2,3)4;/h2*5-11,16-17,24,36H,4,12-15,18-19H2,1-3H3,(H,32,33);3-9,14-15,23,34-35H,10-13,16-18H2,1-2H3,(H,30,31);4-8,13-14,19H,3,9-12,15H2,1-2H3,(H2,24,25,26);1-5,12H,6-10,13H2;4-5H,3H2,1-2H3,(H,13,14);4-5H,3H2,1-2H3,(H2,12,13,15);4-5H,3,11-12H2,1-2H3;2-3H,9-10H2,1H3,(H,11,12);2-3,10H,4H2,1H3;1-4H2;2*3H,2H2,1H3;;;2*1H;;2*(H2,1,2,3,4);/q;;;;;;;;;;;;;;;;;+1;;;-1
InChIKeyWGEAWFHVYTWDAO-UHFFFAOYSA-N
XLogP28.17
TPSA917.66 Ų
H-Bond Donors25
H-Bond Acceptors53
Rotatable Bonds39
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003680.19
LogP ≤ 528.17
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 158907487 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158907487?
The IUPAC name of CID 158907487 (CID 158907487) is not available.
What is the SMILES notation for CID 158907487?
The canonical SMILES for CID 158907487 is C1CCOC1.CCO.CCO.CCOC(=O)c1cc(C)c(N)c(N)c1.CCOC(=O)c1cc(C)c2[nH]c(=O)[nH]c2c1.CCOC(=O)c1cc(C)c2c(c1)nc(NC1CCN(Cc3ccccc3)CC1)n2Cc1nc(C)ccc1O.CCOC(=O)c1cc(C)c2nc(Cl)[nH]c2c1.CCOC(=O)c1cc(C)c2nc(NC3CCN(Cc4ccccc4)CC3)[nH]c2c1.CCOC(=O)c1cc(C)c2nc(NC3CCN(Cc4ccccc4)CC3)n(Cc3nc(C)ccc3O)c2c1.Cc1cc(C(=O)O)cc(N)c1N.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3c(C)cc(CO)cc32)n1.Cl.Cl.NC1CCN(Cc2ccccc2)CC1.O=P(Cl)(Cl)Cl.O=S(=O)(O)O.O=S(=O)(O)O.[Al].[H-].[Li+].
What is the InChIKey of CID 158907487?
The InChIKey is WGEAWFHVYTWDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H35N5O3.C28H33N5O2.C23H28N4O2.C12H18N2.C11H11ClN2O2.C11H12N2O3.C10H14N2O2.C8H10N2O2.C7H8ClNO.C4H8O.2C2H6O.Al.Cl3OP.2ClH.Li.2H2O4S.H/c1-4-38-29(37)23-16-20(2)28-26(17-23)35(19-25-27(36)11-10-21(3)31-25)30(33-28)32-24-12-14-34(15-13-24)18-22-8-6-5-7-9-22;1-4-38-29(37)23-16-20(2)28-25(17-23)33-30(35(28)19-26-27(36)11-10-21(3)31-26)32-24-12-14-34(15-13-24)18-22-8-6-5-7-9-22;1-19-14-22(18-34)15-25-27(19)31-28(33(25)17-24-26(35)9-8-20(2)29-24)30-23-10-12-32(13-11-23)16-21-6-4-3-5-7-21;1-3-29-22(28)18-13-16(2)21-20(14-18)25-23(26-21)24-19-9-11-27(12-10-19)15-17-7-5-4-6-8-17;13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;1-3-16-10(15)7-4-6(2)9-8(5-7)13-11(12)14-9;1-3-16-10(14)7-4-6(2)9-8(5-7)12-11(15)13-9;1-3-14-10(13)7-4-6(2)9(12)8(11)5-7;1-4-2-5(8(11)12)3-6(9)7(4)10;1-5-2-3-7(10)6(4-8)9-5;1-2-4-5-3-1;2*1-2-3;;1-5(2,3)4;;;;2*1-5(2,3)4;/h2*5-11,16-17,24,36H,4,12-15,18-19H2,1-3H3,(H,32,33);3-9,14-15,23,34-35H,10-13,16-18H2,1-2H3,(H,30,31);4-8,13-14,19H,3,9-12,15H2,1-2H3,(H2,24,25,26);1-5,12H,6-10,13H2;4-5H,3H2,1-2H3,(H,13,14);4-5H,3H2,1-2H3,(H2,12,13,15);4-5H,3,11-12H2,1-2H3;2-3H,9-10H2,1H3,(H,11,12);2-3,10H,4H2,1H3;1-4H2;2*3H,2H2,1H3;;;2*1H;;2*(H2,1,2,3,4);/q;;;;;;;;;;;;;;;;;+1;;;-1.
What are the key properties of CID 158907487?
CID 158907487 has a molecular weight of 3680.19 g/mol, XLogP of 28.17, 39 rotatable bonds, 25 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158907487 is sourced from PubChem (CID 158907487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).