18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid

C69H116N6O16 — CID 147696541

About 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid

18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid (PubChem CID 147696541) has the molecular formula C69H116N6O16 and a molecular weight of 1285.71 g/mol. Its IUPAC name is 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 147696541
• Molecular Formula: C69H116N6O16
• Molecular Weight: 1285.71 g/mol
• Exact Mass: 1284.84
• IUPAC Name: 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)=O)CC(=O)CC(C)CC
• InChI: InChI=1S/C69H116N6O16/c1-5-51(2)45-59(79)47-55(68(86)52(3)60(27-20-21-28-63(70)71)62(80)48-56(69(72)87)46-54-31-33-58(78)34-32-54)25-22-23-37-73-65(82)49-91-44-42-89-40-38-74-66(83)50-90-43-41-88-39-24-26-57(77)35-36-61(53(4)76)75-64(81)29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-30-67(84)85/h31-34,51-52,55-56,60-61,78H,5-30,35-50H2,1-4H3,(H3,70,71)(H2,72,87)(H,73,82)(H,74,83)(H,75,81)(H,84,85)/t51?,52?,55-,56-,60-,61+/m1/s1
• InChIKey: GRZYTSPWWXJJRQ-KGCBUHRPSA-N
• XLogP: 9.32
• TPSA: 360.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 63
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.71
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid (CID 147696541) is 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid is [H]/N=C(\N)CCCC[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)=O)CC(=O)CC(C)CC.

What is the InChIKey of 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is GRZYTSPWWXJJRQ-KGCBUHRPSA-N. The full InChI is InChI=1S/C69H116N6O16/c1-5-51(2)45-59(79)47-55(68(86)52(3)60(27-20-21-28-63(70)71)62(80)48-56(69(72)87)46-54-31-33-58(78)34-32-54)25-22-23-37-73-65(82)49-91-44-42-89-40-38-74-66(83)50-90-43-41-88-39-24-26-57(77)35-36-61(53(4)76)75-64(81)29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-30-67(84)85/h31-34,51-52,55-56,60-61,78H,5-30,35-50H2,1-4H3,(H3,70,71)(H2,72,87)(H,73,82)(H,74,83)(H,75,81)(H,84,85)/t51?,52?,55-,56-,60-,61+/m1/s1.

What are the key properties of 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid?

18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 1285.71 g/mol, XLogP of 9.32, 63 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 147696541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).