18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen

C58H101N5O22 — CID 158839256

About 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen (PubChem CID 158839256) has the molecular formula C58H101N5O22 and a molecular weight of 1220.46 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen
• PubChem CID: 158839256
• Molecular Formula: C58H101N5O22
• Molecular Weight: 1220.46 g/mol
• Exact Mass: 1219.69
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen
• SMILES: C[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)C[C@H](C(=O)O)[C@@H](C)O.[H][H]
• InChI: InChI=1S/C58H99N5O22.H2/c1-41(48(66)38-44(42(2)64)55(74)75)20-17-18-30-59-49(67)27-25-47(58(80)81)63-53(71)40-85-37-34-82-32-19-21-43(65)39-84-36-35-83-33-31-60-50(68)28-24-45(56(76)77)62-52(70)29-26-46(57(78)79)61-51(69)22-15-13-11-9-7-5-3-4-6-8-10-12-14-16-23-54(72)73;/h41-42,44-47,64H,3-40H2,1-2H3,(H,59,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81);1H/t41-,42+,44-,45-,46-,47-;/m0./s1
• InChIKey: IYAKBYSPNXOYQI-XZZBBRNFSA-N
• XLogP: 4.10
• TPSA: 423.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 59
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.46
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen?

The IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen (CID 158839256) is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen is C[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)C[C@H](C(=O)O)[C@@H](C)O.[H][H].

What is the InChIKey of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen?

The InChIKey is IYAKBYSPNXOYQI-XZZBBRNFSA-N. The full InChI is InChI=1S/C58H99N5O22.H2/c1-41(48(66)38-44(42(2)64)55(74)75)20-17-18-30-59-49(67)27-25-47(58(80)81)63-53(71)40-85-37-34-82-32-19-21-43(65)39-84-36-35-83-33-31-60-50(68)28-24-45(56(76)77)62-52(70)29-26-46(57(78)79)61-51(69)22-15-13-11-9-7-5-3-4-6-8-10-12-14-16-23-54(72)73;/h41-42,44-47,64H,3-40H2,1-2H3,(H,59,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81);1H/t41-,42+,44-,45-,46-,47-;/m0./s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen?

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen has a molecular weight of 1220.46 g/mol, XLogP of 4.10, 59 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5S,8S,9R)-8-carboxy-9-hydroxy-5-methyl-6-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;molecular hydrogen is sourced from PubChem (CID 158839256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).