CID 58338987

C49H78N4O16 — CID 58338987

About CID 58338987

CID 58338987 (PubChem CID 58338987) has the molecular formula C49H78N4O16 and a molecular weight of 979.17 g/mol.

Molecular Properties

• Compound Name: CID 58338987
• PubChem CID: 58338987
• Molecular Formula: C49H78N4O16
• Molecular Weight: 979.17 g/mol
• Exact Mass: 978.54
• IUPAC Name: —
• SMILES: [CH]N[C@@H](CCC)C(=O)CCC(CCCCNC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H78N4O16/c1-3-14-41(50-2)43(55)24-20-37(47(59)60)15-10-11-26-51-44(56)25-23-42(49(63)64)53-46(58)36-68-34-32-66-30-27-52-45(57)35-67-33-31-65-28-13-17-39(54)16-9-7-5-4-6-8-12-29-69-40-21-18-38(19-22-40)48(61)62/h2,18-19,21-22,37,41-42,50H,3-17,20,23-36H2,1H3,(H,51,56)(H,52,57)(H,53,58)(H,59,60)(H,61,62)(H,63,64)/t37?,41-,42?/m0/s1
• InChIKey: PODZOJPHODBHLL-VWGDTWBOSA-N
• XLogP: 4.53
• TPSA: 291.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 47
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.17
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58338987?

The IUPAC name of CID 58338987 (CID 58338987) is not available.

What is the SMILES notation for CID 58338987?

The canonical SMILES for CID 58338987 is [CH]N[C@@H](CCC)C(=O)CCC(CCCCNC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O.

What is the InChIKey of CID 58338987?

The InChIKey is PODZOJPHODBHLL-VWGDTWBOSA-N. The full InChI is InChI=1S/C49H78N4O16/c1-3-14-41(50-2)43(55)24-20-37(47(59)60)15-10-11-26-51-44(56)25-23-42(49(63)64)53-46(58)36-68-34-32-66-30-27-52-45(57)35-67-33-31-65-28-13-17-39(54)16-9-7-5-4-6-8-12-29-69-40-21-18-38(19-22-40)48(61)62/h2,18-19,21-22,37,41-42,50H,3-17,20,23-36H2,1H3,(H,51,56)(H,52,57)(H,53,58)(H,59,60)(H,61,62)(H,63,64)/t37?,41-,42?/m0/s1.

What are the key properties of CID 58338987?

CID 58338987 has a molecular weight of 979.17 g/mol, XLogP of 4.53, 47 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58338987 is sourced from PubChem (CID 58338987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).