(14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one

C68H129NO3 — CID 167313659

About (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one

(14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one (PubChem CID 167313659) has the molecular formula C68H129NO3 and a molecular weight of 1008.78 g/mol. Its IUPAC name is (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one.

Molecular Properties

• Compound Name: (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one
• PubChem CID: 167313659
• Molecular Formula: C68H129NO3
• Molecular Weight: 1008.78 g/mol
• Exact Mass: 1008.00
• IUPAC Name: (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)C(O)[C@H](N)[C@H](O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C68H129NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-52-54-56-58-60-62-64-66(71)68(72)67(69)65(70)63-61-59-57-55-53-51-16-14-12-10-8-6-4-2/h11,13,17-18,61-65,67-68,70,72H,3-10,12,14-16,19-60,69H2,1-2H3/b13-11-,18-17-,63-61+,64-62?/t65-,67-,68?/m1/s1
• InChIKey: INHAWKJRLIRRLV-USRIOMLWSA-N
• XLogP: 21.93
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 61
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.78
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one?

The IUPAC name of (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one (CID 167313659) is (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one.

What is the SMILES notation for (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one?

The canonical SMILES for (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)C(O)[C@H](N)[C@H](O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one?

The InChIKey is INHAWKJRLIRRLV-USRIOMLWSA-N. The full InChI is InChI=1S/C68H129NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-52-54-56-58-60-62-64-66(71)68(72)67(69)65(70)63-61-59-57-55-53-51-16-14-12-10-8-6-4-2/h11,13,17-18,61-65,67-68,70,72H,3-10,12,14-16,19-60,69H2,1-2H3/b13-11-,18-17-,63-61+,64-62?/t65-,67-,68?/m1/s1.

What are the key properties of (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one?

(14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one has a molecular weight of 1008.78 g/mol, XLogP of 21.93, 61 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one is sourced from PubChem (CID 167313659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).