CID 159566880

C132H163NO15S21 — CID 159566880

About CID 159566880

CID 159566880 (PubChem CID 159566880) has the molecular formula C132H163NO15S21 and a molecular weight of 2677.15 g/mol.

Molecular Properties

• Compound Name: CID 159566880
• PubChem CID: 159566880
• Molecular Formula: C132H163NO15S21
• Molecular Weight: 2677.15 g/mol
• Exact Mass: 2673.62
• IUPAC Name: —
• SMILES: CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C)cc2)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc3ccccc3c2)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2C)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2O)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2[N+](=O)[O-])OC1=O.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
• InChI: InChI=1S/C25H28O2.2C22H28O2.C21H25NO4.C21H26O3.C21H26O2.S6.S5.S4.S3.S2.H2S/c1-18(2)8-6-9-19(3)10-7-13-23-17-24(27-25(23)26)22-15-14-20-11-4-5-12-21(20)16-22;1-16(2)7-5-8-17(3)9-6-10-20-15-21(24-22(20)23)19-13-11-18(4)12-14-19;1-16(2)9-7-10-17(3)11-8-13-19-15-21(24-22(19)23)20-14-6-5-12-18(20)4;1-15(2)8-6-9-16(3)10-7-11-17-14-20(26-21(17)23)18-12-4-5-13-19(18)22(24)25;1-15(2)8-6-9-16(3)10-7-11-17-14-20(24-21(17)23)18-12-4-5-13-19(18)22;1-16(2)9-7-10-17(3)11-8-14-19-15-20(23-21(19)22)18-12-5-4-6-13-18;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-5,8,10-12,14-17,24H,6-7,9,13H2,1-3H3;7,9,11-15,21H,5-6,8,10H2,1-4H3;5-6,9,11-12,14-15,21H,7-8,10,13H2,1-4H3;4-5,8,10,12-14,20H,6-7,9,11H2,1-3H3;4-5,8,10,12-14,20,22H,6-7,9,11H2,1-3H3;4-6,9,11-13,15,20H,7-8,10,14H2,1-3H3;;;;;;1H2/b19-10+;17-9+;17-11+;2*16-10+;17-11+;;;;;;/t24-;2*21-;3*20-;;;;;;/m111111....../s1
• InChIKey: MHHUGZIHBZBZMG-GCQBMDGKSA-N
• XLogP: 35.55
• TPSA: 221.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2677.15
LogP ≤ 5	35.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159566880?

The IUPAC name of CID 159566880 (CID 159566880) is not available.

What is the SMILES notation for CID 159566880?

The canonical SMILES for CID 159566880 is CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C)cc2)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc3ccccc3c2)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2C)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2O)OC1=O.CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2[N+](=O)[O-])OC1=O.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.

What is the InChIKey of CID 159566880?

The InChIKey is MHHUGZIHBZBZMG-GCQBMDGKSA-N. The full InChI is InChI=1S/C25H28O2.2C22H28O2.C21H25NO4.C21H26O3.C21H26O2.S6.S5.S4.S3.S2.H2S/c1-18(2)8-6-9-19(3)10-7-13-23-17-24(27-25(23)26)22-15-14-20-11-4-5-12-21(20)16-22;1-16(2)7-5-8-17(3)9-6-10-20-15-21(24-22(20)23)19-13-11-18(4)12-14-19;1-16(2)9-7-10-17(3)11-8-13-19-15-21(24-22(19)23)20-14-6-5-12-18(20)4;1-15(2)8-6-9-16(3)10-7-11-17-14-20(26-21(17)23)18-12-4-5-13-19(18)22(24)25;1-15(2)8-6-9-16(3)10-7-11-17-14-20(24-21(17)23)18-12-4-5-13-19(18)22;1-16(2)9-7-10-17(3)11-8-14-19-15-20(23-21(19)22)18-12-5-4-6-13-18;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-5,8,10-12,14-17,24H,6-7,9,13H2,1-3H3;7,9,11-15,21H,5-6,8,10H2,1-4H3;5-6,9,11-12,14-15,21H,7-8,10,13H2,1-4H3;4-5,8,10,12-14,20H,6-7,9,11H2,1-3H3;4-5,8,10,12-14,20,22H,6-7,9,11H2,1-3H3;4-6,9,11-13,15,20H,7-8,10,14H2,1-3H3;;;;;;1H2/b19-10+;17-9+;17-11+;2*16-10+;17-11+;;;;;;/t24-;2*21-;3*20-;;;;;;/m111111....../s1.

What are the key properties of CID 159566880?

CID 159566880 has a molecular weight of 2677.15 g/mol, XLogP of 35.55, 43 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159566880 is sourced from PubChem (CID 159566880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).