CID 134816489

C31H38O10 — CID 134816489

About CID 134816489

CID 134816489 (PubChem CID 134816489) has the molecular formula C31H38O10 and a molecular weight of 570.64 g/mol.

Molecular Properties

• Compound Name: CID 134816489
• PubChem CID: 134816489
• Molecular Formula: C31H38O10
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.25
• IUPAC Name: —
• SMILES: CC(=O)O[C@H]1C[C@]2(C)O[C@]3(COC(=O)C3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12C
• InChI: InChI=1S/C31H38O10/c1-18(32)38-22-14-27(3)29(5,21-12-9-13-31(17-37-31)28(21,22)4)24(39-19(2)33)25(30(41-27)15-23(34)36-16-30)40-26(35)20-10-7-6-8-11-20/h6-8,10-11,21-22,24-25H,9,12-17H2,1-5H3/t21-,22-,24-,25-,27-,28-,29-,30+,31-/m0/s1
• InChIKey: XQDCAGZFZQENMT-DWLCQQBYSA-N
• XLogP: 3.54
• TPSA: 126.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 134816489?

The IUPAC name of CID 134816489 (CID 134816489) is not available.

What is the SMILES notation for CID 134816489?

The canonical SMILES for CID 134816489 is CC(=O)O[C@H]1C[C@]2(C)O[C@]3(COC(=O)C3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12C.

What is the InChIKey of CID 134816489?

The InChIKey is XQDCAGZFZQENMT-DWLCQQBYSA-N. The full InChI is InChI=1S/C31H38O10/c1-18(32)38-22-14-27(3)29(5,21-12-9-13-31(17-37-31)28(21,22)4)24(39-19(2)33)25(30(41-27)15-23(34)36-16-30)40-26(35)20-10-7-6-8-11-20/h6-8,10-11,21-22,24-25H,9,12-17H2,1-5H3/t21-,22-,24-,25-,27-,28-,29-,30+,31-/m0/s1.

What are the key properties of CID 134816489?

CID 134816489 has a molecular weight of 570.64 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 134816489 is sourced from PubChem (CID 134816489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).