CID 163877390

C128H172AlClK10Li2N12O24S2 — CID 163877390

IUPAC—

SMILESCCOC(=O)c1n[nH]c2c1[C@@H]1C[C@@H]1C2.CCOC(=O)c1nn(CCC2CCC(Oc3ncccc3C)CC2)c2c1[C@@H]1C[C@@H]1C2.COC(=O)CC1CCC(O)CC1.COC(=O)CC1CCC(Oc2ncccc2C)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCC2CCC(Oc3ncccc3C)CC2)cc1.Cc1ccc[nH]c1=O.Cc1cccnc1OC1CCC(CCO)CC1.Cc1cccnc1OC1CCC(CCn2nc(C(=O)O)c3c2C[C@H]2C[C@@H]32)CC1.[Al-].[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K].[K][K].[Li+].[Li+].[OH-]

InChIInChI=1S/C24H31N3O3.C22H27N3O3.C21H27NO4S.C15H21NO3.C14H21NO2.C10H12N2O2.C9H16O3.C7H7ClO2S.C6H7NO.Al.10K.2Li.H2O.2H/c1-3-29-24(28)22-21-19-13-17(19)14-20(21)27(26-22)12-10-16-6-8-18(9-7-16)30-23-15(2)5-4-11-25-23;1-13-3-2-9-23-21(13)28-16-6-4-14(5-7-16)8-10-25-18-12-15-11-17(15)19(18)20(24-25)22(26)27;1-16-5-11-20(12-6-16)27(23,24)25-15-13-18-7-9-19(10-8-18)26-21-17(2)4-3-14-22-21;1-11-4-3-9-16-15(11)19-13-7-5-12(6-8-13)10-14(17)18-2;1-11-3-2-9-15-14(11)17-13-6-4-12(5-7-13)8-10-16;1-2-14-10(13)9-8-6-3-5(6)4-7(8)11-12-9;1-12-9(11)6-7-2-4-8(10)5-3-7;1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-7-6(5)8;;;;;;;;;;;;;;;;/h4-5,11,16-19H,3,6-10,12-14H2,1-2H3;2-3,9,14-17H,4-8,10-12H2,1H3,(H,26,27);3-6,11-12,14,18-19H,7-10,13,15H2,1-2H3;3-4,9,12-13H,5-8,10H2,1-2H3;2-3,9,12-13,16H,4-8,10H2,1H3;5-6H,2-4H2,1H3,(H,11,12);7-8,10H,2-6H2,1H3;2-5H,1H3;2-4H,1H3,(H,7,8);;;;;;;;;;;;;;1H2;;/q;;;;;;;;;-1;;;;;;;;;4*+1;;2*-1/p-1/t16?,17-,18?,19-;14?,15-,16?,17-;;;;5-,6-;;;;;;;;;;;;;;;;;;;/m11...1.................../s1

InChIKeyKYEJQOSJBVODCU-BZZOOYCBSA-M

MW2794.27 g/mol

LogP8.04

Rot. Bonds33

About CID 163877390

CID 163877390 (PubChem CID 163877390) has the molecular formula C128H172AlClK10Li2N12O24S2 and a molecular weight of 2794.27 g/mol.

Molecular Properties

Compound Name	CID 163877390
PubChem CID	163877390
Molecular Formula	C128H172AlClK10Li2N12O24S2
Molecular Weight	2794.27 g/mol
Exact Mass	2790.82
IUPAC Name	—
SMILES	CCOC(=O)c1n[nH]c2c1[C@@H]1C[C@@H]1C2.CCOC(=O)c1nn(CCC2CCC(Oc3ncccc3C)CC2)c2c1[C@@H]1C[C@@H]1C2.COC(=O)CC1CCC(O)CC1.COC(=O)CC1CCC(Oc2ncccc2C)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCC2CCC(Oc3ncccc3C)CC2)cc1.Cc1ccc[nH]c1=O.Cc1cccnc1OC1CCC(CCO)CC1.Cc1cccnc1OC1CCC(CCn2nc(C(=O)O)c3c2C[C@H]2C[C@@H]32)CC1.[Al-].[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K].[K][K].[Li+].[Li+].[OH-]
InChI	InChI=1S/C24H31N3O3.C22H27N3O3.C21H27NO4S.C15H21NO3.C14H21NO2.C10H12N2O2.C9H16O3.C7H7ClO2S.C6H7NO.Al.10K.2Li.H2O.2H/c1-3-29-24(28)22-21-19-13-17(19)14-20(21)27(26-22)12-10-16-6-8-18(9-7-16)30-23-15(2)5-4-11-25-23;1-13-3-2-9-23-21(13)28-16-6-4-14(5-7-16)8-10-25-18-12-15-11-17(15)19(18)20(24-25)22(26)27;1-16-5-11-20(12-6-16)27(23,24)25-15-13-18-7-9-19(10-8-18)26-21-17(2)4-3-14-22-21;1-11-4-3-9-16-15(11)19-13-7-5-12(6-8-13)10-14(17)18-2;1-11-3-2-9-15-14(11)17-13-6-4-12(5-7-13)8-10-16;1-2-14-10(13)9-8-6-3-5(6)4-7(8)11-12-9;1-12-9(11)6-7-2-4-8(10)5-3-7;1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-7-6(5)8;;;;;;;;;;;;;;;;/h4-5,11,16-19H,3,6-10,12-14H2,1-2H3;2-3,9,14-17H,4-8,10-12H2,1H3,(H,26,27);3-6,11-12,14,18-19H,7-10,13,15H2,1-2H3;3-4,9,12-13H,5-8,10H2,1-2H3;2-3,9,12-13,16H,4-8,10H2,1H3;5-6H,2-4H2,1H3,(H,11,12);7-8,10H,2-6H2,1H3;2-5H,1H3;2-4H,1H3,(H,7,8);;;;;;;;;;;;;;1H2;;/q;;;;;;;;;-1;;;;;;;;;4+1;;2-1/p-1/t16?,17-,18?,19-;14?,15-,16?,17-;;;;5-,6-;;;;;;;;;;;;;;;;;;;/m11...1.................../s1
InChIKey	KYEJQOSJBVODCU-BZZOOYCBSA-M
XLogP	8.04
TPSA	498.25 Å²
H-Bond Donors	5
H-Bond Acceptors	33
Rotatable Bonds	33
Heavy Atoms	180
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2794.27
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163877390?

The IUPAC name of CID 163877390 (CID 163877390) is not available.

What is the SMILES notation for CID 163877390?

The canonical SMILES for CID 163877390 is CCOC(=O)c1n[nH]c2c1[C@@H]1C[C@@H]1C2.CCOC(=O)c1nn(CCC2CCC(Oc3ncccc3C)CC2)c2c1[C@@H]1C[C@@H]1C2.COC(=O)CC1CCC(O)CC1.COC(=O)CC1CCC(Oc2ncccc2C)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCC2CCC(Oc3ncccc3C)CC2)cc1.Cc1ccc[nH]c1=O.Cc1cccnc1OC1CCC(CCO)CC1.Cc1cccnc1OC1CCC(CCn2nc(C(=O)O)c3c2C[C@H]2C[C@@H]32)CC1.[Al-].[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K].[K][K].[Li+].[Li+].[OH-].

What is the InChIKey of CID 163877390?

The InChIKey is KYEJQOSJBVODCU-BZZOOYCBSA-M. The full InChI is InChI=1S/C24H31N3O3.C22H27N3O3.C21H27NO4S.C15H21NO3.C14H21NO2.C10H12N2O2.C9H16O3.C7H7ClO2S.C6H7NO.Al.10K.2Li.H2O.2H/c1-3-29-24(28)22-21-19-13-17(19)14-20(21)27(26-22)12-10-16-6-8-18(9-7-16)30-23-15(2)5-4-11-25-23;1-13-3-2-9-23-21(13)28-16-6-4-14(5-7-16)8-10-25-18-12-15-11-17(15)19(18)20(24-25)22(26)27;1-16-5-11-20(12-6-16)27(23,24)25-15-13-18-7-9-19(10-8-18)26-21-17(2)4-3-14-22-21;1-11-4-3-9-16-15(11)19-13-7-5-12(6-8-13)10-14(17)18-2;1-11-3-2-9-15-14(11)17-13-6-4-12(5-7-13)8-10-16;1-2-14-10(13)9-8-6-3-5(6)4-7(8)11-12-9;1-12-9(11)6-7-2-4-8(10)5-3-7;1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-7-6(5)8;;;;;;;;;;;;;;;;/h4-5,11,16-19H,3,6-10,12-14H2,1-2H3;2-3,9,14-17H,4-8,10-12H2,1H3,(H,26,27);3-6,11-12,14,18-19H,7-10,13,15H2,1-2H3;3-4,9,12-13H,5-8,10H2,1-2H3;2-3,9,12-13,16H,4-8,10H2,1H3;5-6H,2-4H2,1H3,(H,11,12);7-8,10H,2-6H2,1H3;2-5H,1H3;2-4H,1H3,(H,7,8);;;;;;;;;;;;;;1H2;;/q;;;;;;;;;-1;;;;;;;;;4*+1;;2*-1/p-1/t16?,17-,18?,19-;14?,15-,16?,17-;;;;5-,6-;;;;;;;;;;;;;;;;;;;/m11...1.................../s1.

What are the key properties of CID 163877390?

CID 163877390 has a molecular weight of 2794.27 g/mol, XLogP of 8.04, 33 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163877390 is sourced from PubChem (CID 163877390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).