21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen

C44H77NO13S6 — CID 161114998

About 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen

21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen (PubChem CID 161114998) has the molecular formula C44H77NO13S6 and a molecular weight of 1020.50 g/mol. Its IUPAC name is 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen
• PubChem CID: 161114998
• Molecular Formula: C44H77NO13S6
• Molecular Weight: 1020.50 g/mol
• Exact Mass: 1019.37
• IUPAC Name: 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)CCCOCCOCCOCCOCCC(=O)C[C@@H](CCC(=O)NCCCC[C@@H](C(=O)O)C1SSC2(SS1)SS2)C(=O)O.[H][H]
• InChI: InChI=1S/C44H75NO13S6.H2/c46-36(18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-40(49)50)19-17-26-55-28-30-57-32-33-58-31-29-56-27-24-37(47)34-35(41(51)52)22-23-39(48)45-25-16-15-20-38(42(53)54)43-59-61-44(62-60-43)63-64-44;/h35,38,43H,1-34H2,(H,45,48)(H,49,50)(H,51,52)(H,53,54);1H/t35-,38+;/m1./s1
• InChIKey: UKEUMVDDLBXVSY-ZVUUSJDYSA-N
• XLogP: 10.90
• TPSA: 212.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.50
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen?

The IUPAC name of 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen (CID 161114998) is 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen.

What is the SMILES notation for 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen?

The canonical SMILES for 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen is O=C(O)CCCCCCCCCCCCCCCCC(=O)CCCOCCOCCOCCOCCC(=O)C[C@@H](CCC(=O)NCCCC[C@@H](C(=O)O)C1SSC2(SS1)SS2)C(=O)O.[H][H].

What is the InChIKey of 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen?

The InChIKey is UKEUMVDDLBXVSY-ZVUUSJDYSA-N. The full InChI is InChI=1S/C44H75NO13S6.H2/c46-36(18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-40(49)50)19-17-26-55-28-30-57-32-33-58-31-29-56-27-24-37(47)34-35(41(51)52)22-23-39(48)45-25-16-15-20-38(42(53)54)43-59-61-44(62-60-43)63-64-44;/h35,38,43H,1-34H2,(H,45,48)(H,49,50)(H,51,52)(H,53,54);1H/t35-,38+;/m1./s1.

What are the key properties of 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen?

21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen has a molecular weight of 1020.50 g/mol, XLogP of 10.90, 46 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-18-oxohenicosanoic acid;molecular hydrogen is sourced from PubChem (CID 161114998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).