CID 167572020

C36H68N2O10 — CID 167572020

About CID 167572020

CID 167572020 (PubChem CID 167572020) has the molecular formula C36H68N2O10 and a molecular weight of 696.99 g/mol.

Molecular Properties

• Compound Name: CID 167572020
• PubChem CID: 167572020
• Molecular Formula: C36H68N2O10
• Molecular Weight: 696.99 g/mol
• Exact Mass: 696.54
• IUPAC Name: —
• SMILES: C.CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2CCNCC2)[C@@H](OC(C)=O)/C=C/[C@@H]1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H]
• InChI: InChI=1S/C35H56N2O10.CH4.4H2/c1-8-27(40)24(4)32-28(45-32)21-34(6,43)14-9-10-22(2)31-23(3)11-12-29(44-25(5)38)35(7,15-13-26(39)20-30(41)46-31)47-33(42)37-18-16-36-17-19-37;;;;;/h9-12,14,23-24,26-29,31-32,36,39-40,43H,8,13,15-21H2,1-7H3;1H4;4*1H/b12-11+,14-9+,22-10+;;;;;/t23-,24+,26+,27-,28+,29-,31+,32+,34-,35+;;;;;/m0...../s1/i;;4*1+1D
• InChIKey: GANCHGFRJZJYHB-FIKRRVHPSA-N
• XLogP: 4.81
• TPSA: 167.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167572020?

The IUPAC name of CID 167572020 (CID 167572020) is not available.

What is the SMILES notation for CID 167572020?

The canonical SMILES for CID 167572020 is C.CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2CCNCC2)[C@@H](OC(C)=O)/C=C/[C@@H]1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].

What is the InChIKey of CID 167572020?

The InChIKey is GANCHGFRJZJYHB-FIKRRVHPSA-N. The full InChI is InChI=1S/C35H56N2O10.CH4.4H2/c1-8-27(40)24(4)32-28(45-32)21-34(6,43)14-9-10-22(2)31-23(3)11-12-29(44-25(5)38)35(7,15-13-26(39)20-30(41)46-31)47-33(42)37-18-16-36-17-19-37;;;;;/h9-12,14,23-24,26-29,31-32,36,39-40,43H,8,13,15-21H2,1-7H3;1H4;4*1H/b12-11+,14-9+,22-10+;;;;;/t23-,24+,26+,27-,28+,29-,31+,32+,34-,35+;;;;;/m0...../s1/i;;4*1+1D.

What are the key properties of CID 167572020?

CID 167572020 has a molecular weight of 696.99 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167572020 is sourced from PubChem (CID 167572020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).