CID 159089239

C95H131ClN4O12 — CID 159089239

About CID 159089239

CID 159089239 (PubChem CID 159089239) has the molecular formula C95H131ClN4O12 and a molecular weight of 1556.56 g/mol.

Molecular Properties

• Compound Name: CID 159089239
• PubChem CID: 159089239
• Molecular Formula: C95H131ClN4O12
• Molecular Weight: 1556.56 g/mol
• Exact Mass: 1554.95
• IUPAC Name: —
• SMILES: O.O.O.O.[H]/N=C1/C=C2C3CC3C3C(CC[C@@]4(CC)C3C3CC3[C@@]43CCC(=O)O3)[C@H]2CC1.[H]/N=C1/C=C2C=CC3C(CC[C@@]4(CC)C3C3CC3[C@@]43CCC(=O)O3)[C@H]2CC1.[H]/N=C1/C=C2[C@H](CC1)C1CC[C@@]3(CC)C(C1CC21CC1)C1CC1[C@@]31CCC(=O)O1.[H]/N=C1\CCC2C(=C1Cl)CCC1C2CC[C@@]2(CC)C1C1CC1[C@@]21CCC(=O)O1
• InChI: InChI=1S/C25H33NO2.C24H31NO2.C23H30ClNO2.C23H29NO2.4H2O/c1-2-24-7-5-15-16-4-3-14(26)11-19(16)23(9-10-23)13-18(15)22(24)17-12-20(17)25(24)8-6-21(27)28-25;1-2-23-7-5-14-13-4-3-12(25)9-15(13)16-10-17(16)21(14)22(23)18-11-19(18)24(23)8-6-20(26)27-24;1-2-22-9-7-13-12-5-6-18(25)21(24)15(12)4-3-14(13)20(22)16-11-17(16)23(22)10-8-19(26)27-23;1-2-22-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)21(22)18-12-19(18)23(22)10-8-20(25)26-23;;;;/h11,15-18,20,22,26H,2-10,12-13H2,1H3;9,13-14,16-19,21-22,25H,2-8,10-11H2,1H3;12-14,16-17,20,25H,2-11H2,1H3;3,5,11,15-19,21,24H,2,4,6-10,12H2,1H3;4*1H2/b26-14+;25-12+;25-18+;24-14+;;;;/t15?,16-,17?,18?,20?,22?,24+,25+;13-,14?,16?,17?,18?,19?,21?,22?,23+,24+;12?,13?,14?,16?,17?,20?,22-,23-;15-,16?,17?,18?,19?,21?,22-,23-;;;;/m1100..../s1
• InChIKey: CMBMRPRTZPKLHK-WQJOYVKMSA-N
• XLogP: 16.89
• TPSA: 326.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.56
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159089239?

The IUPAC name of CID 159089239 (CID 159089239) is not available.

What is the SMILES notation for CID 159089239?

The canonical SMILES for CID 159089239 is O.O.O.O.[H]/N=C1/C=C2C3CC3C3C(CC[C@@]4(CC)C3C3CC3[C@@]43CCC(=O)O3)[C@H]2CC1.[H]/N=C1/C=C2C=CC3C(CC[C@@]4(CC)C3C3CC3[C@@]43CCC(=O)O3)[C@H]2CC1.[H]/N=C1/C=C2[C@H](CC1)C1CC[C@@]3(CC)C(C1CC21CC1)C1CC1[C@@]31CCC(=O)O1.[H]/N=C1\CCC2C(=C1Cl)CCC1C2CC[C@@]2(CC)C1C1CC1[C@@]21CCC(=O)O1.

What is the InChIKey of CID 159089239?

The InChIKey is CMBMRPRTZPKLHK-WQJOYVKMSA-N. The full InChI is InChI=1S/C25H33NO2.C24H31NO2.C23H30ClNO2.C23H29NO2.4H2O/c1-2-24-7-5-15-16-4-3-14(26)11-19(16)23(9-10-23)13-18(15)22(24)17-12-20(17)25(24)8-6-21(27)28-25;1-2-23-7-5-14-13-4-3-12(25)9-15(13)16-10-17(16)21(14)22(23)18-11-19(18)24(23)8-6-20(26)27-24;1-2-22-9-7-13-12-5-6-18(25)21(24)15(12)4-3-14(13)20(22)16-11-17(16)23(22)10-8-19(26)27-23;1-2-22-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)21(22)18-12-19(18)23(22)10-8-20(25)26-23;;;;/h11,15-18,20,22,26H,2-10,12-13H2,1H3;9,13-14,16-19,21-22,25H,2-8,10-11H2,1H3;12-14,16-17,20,25H,2-11H2,1H3;3,5,11,15-19,21,24H,2,4,6-10,12H2,1H3;4*1H2/b26-14+;25-12+;25-18+;24-14+;;;;/t15?,16-,17?,18?,20?,22?,24+,25+;13-,14?,16?,17?,18?,19?,21?,22?,23+,24+;12?,13?,14?,16?,17?,20?,22-,23-;15-,16?,17?,18?,19?,21?,22-,23-;;;;/m1100..../s1.

What are the key properties of CID 159089239?

CID 159089239 has a molecular weight of 1556.56 g/mol, XLogP of 16.89, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159089239 is sourced from PubChem (CID 159089239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).