CID 157272804

C102H126BBrN9O38Rh2S — CID 157272804

IUPAC—
SMILESC1=COCCC1.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C(C)=O.CCOC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)=O.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1CBr.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1CO.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1COC1CCCCO1.COc1ccc(C(N)=O)cc1.[B]=NS.[Rh].[Rh]
InChIInChI=1S/C19H23NO6.C14H14BrNO4.C14H15NO5.C14H17NO5.C14H15NO4.C8H9NO2.C6H8N2O3.C5H8O.4C2H4O2.BHNS.2Rh/c1-3-23-19(21)17-15(12-25-16-6-4-5-11-24-16)26-18(20-17)13-7-9-14(22-2)10-8-13;1-3-19-14(17)12-11(8-15)20-13(16-12)9-4-6-10(18-2)7-5-9;1-3-19-14(17)12-11(8-16)20-13(15-12)9-4-6-10(18-2)7-5-9;1-4-20-14(18)12(9(2)16)15-13(17)10-5-7-11(19-3)8-6-10;1-4-18-14(16)12-9(2)19-13(15-12)10-5-7-11(17-3)8-6-10;1-11-7-4-2-6(3-5-7)8(9)10;1-3-11-6(10)5(8-7)4(2)9;1-2-4-6-5-3-1;4*1-2(3)4;1-2-3;;/h7-10,16H,3-6,11-12H2,1-2H3;4-7H,3,8H2,1-2H3;4-7,16H,3,8H2,1-2H3;5-8,12H,4H2,1-3H3,(H,15,17);5-8H,4H2,1-3H3;2-5H,1H3,(H2,9,10);3H2,1-2H3;2,4H,1,3,5H2;4*1H3,(H,3,4);3H;;
InChIKeyJIKNJVBZYMBZGT-UHFFFAOYSA-N
MW2414.75 g/mol
LogP15.25
Rot. Bonds32

About CID 157272804

CID 157272804 (PubChem CID 157272804) has the molecular formula C102H126BBrN9O38Rh2S and a molecular weight of 2414.75 g/mol.

Molecular Properties

Compound NameCID 157272804
PubChem CID157272804
Molecular FormulaC102H126BBrN9O38Rh2S
Molecular Weight2414.75 g/mol
Exact Mass2412.53
IUPAC Name—
SMILESC1=COCCC1.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C(C)=O.CCOC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)=O.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1CBr.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1CO.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1COC1CCCCO1.COc1ccc(C(N)=O)cc1.[B]=NS.[Rh].[Rh]
InChIInChI=1S/C19H23NO6.C14H14BrNO4.C14H15NO5.C14H17NO5.C14H15NO4.C8H9NO2.C6H8N2O3.C5H8O.4C2H4O2.BHNS.2Rh/c1-3-23-19(21)17-15(12-25-16-6-4-5-11-24-16)26-18(20-17)13-7-9-14(22-2)10-8-13;1-3-19-14(17)12-11(8-15)20-13(16-12)9-4-6-10(18-2)7-5-9;1-3-19-14(17)12-11(8-16)20-13(15-12)9-4-6-10(18-2)7-5-9;1-4-20-14(18)12(9(2)16)15-13(17)10-5-7-11(19-3)8-6-10;1-4-18-14(16)12-9(2)19-13(15-12)10-5-7-11(17-3)8-6-10;1-11-7-4-2-6(3-5-7)8(9)10;1-3-11-6(10)5(8-7)4(2)9;1-2-4-6-5-3-1;4*1-2(3)4;1-2-3;;/h7-10,16H,3-6,11-12H2,1-2H3;4-7H,3,8H2,1-2H3;4-7,16H,3,8H2,1-2H3;5-8,12H,4H2,1-3H3,(H,15,17);5-8H,4H2,1-3H3;2-5H,1H3,(H2,9,10);3H2,1-2H3;2,4H,1,3,5H2;4*1H3,(H,3,4);3H;;
InChIKeyJIKNJVBZYMBZGT-UHFFFAOYSA-N
XLogP15.25
TPSA669.51 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002414.75
LogP ≤ 515.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze CID 157272804 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 157272804?
The IUPAC name of CID 157272804 (CID 157272804) is not available.
What is the SMILES notation for CID 157272804?
The canonical SMILES for CID 157272804 is C1=COCCC1.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C(C)=O.CCOC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)=O.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1CBr.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1CO.CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1COC1CCCCO1.COc1ccc(C(N)=O)cc1.[B]=NS.[Rh].[Rh].
What is the InChIKey of CID 157272804?
The InChIKey is JIKNJVBZYMBZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6.C14H14BrNO4.C14H15NO5.C14H17NO5.C14H15NO4.C8H9NO2.C6H8N2O3.C5H8O.4C2H4O2.BHNS.2Rh/c1-3-23-19(21)17-15(12-25-16-6-4-5-11-24-16)26-18(20-17)13-7-9-14(22-2)10-8-13;1-3-19-14(17)12-11(8-15)20-13(16-12)9-4-6-10(18-2)7-5-9;1-3-19-14(17)12-11(8-16)20-13(15-12)9-4-6-10(18-2)7-5-9;1-4-20-14(18)12(9(2)16)15-13(17)10-5-7-11(19-3)8-6-10;1-4-18-14(16)12-9(2)19-13(15-12)10-5-7-11(17-3)8-6-10;1-11-7-4-2-6(3-5-7)8(9)10;1-3-11-6(10)5(8-7)4(2)9;1-2-4-6-5-3-1;4*1-2(3)4;1-2-3;;/h7-10,16H,3-6,11-12H2,1-2H3;4-7H,3,8H2,1-2H3;4-7,16H,3,8H2,1-2H3;5-8,12H,4H2,1-3H3,(H,15,17);5-8H,4H2,1-3H3;2-5H,1H3,(H2,9,10);3H2,1-2H3;2,4H,1,3,5H2;4*1H3,(H,3,4);3H;;.
What are the key properties of CID 157272804?
CID 157272804 has a molecular weight of 2414.75 g/mol, XLogP of 15.25, 32 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157272804 is sourced from PubChem (CID 157272804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).