3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid

C55H93N3O17 — CID 162852727

About 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid

3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 162852727) has the molecular formula C55H93N3O17 and a molecular weight of 1068.35 g/mol. Its IUPAC name is 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 162852727
• Molecular Formula: C55H93N3O17
• Molecular Weight: 1068.35 g/mol
• Exact Mass: 1067.65
• IUPAC Name: 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• SMILES: C/N=C(\N)NCCC/C=C/CCC[C@H](C)[C@H]1OC(=O)/C=C\C=C/[C@@H](C)[C@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@@]2(O)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C(C)=C\C=C/[C@@H]1C)C[C@H](O)[C@H]2O
• InChI: InChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3,(H,67,68)(H3,56,57,58)/b9-8+,17-13-,20-16-,21-14-,34-19-/t33-,35+,36+,37+,38+,39+,40-,41+,42-,43-,44+,45-,46+,47+,48-,52-,53-,55-/m1/s1
• InChIKey: AQRJZDXKNNHWLN-SOOOEXMPSA-N
• XLogP: 2.98
• TPSA: 351.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.35
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid (CID 162852727) is 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid is C/N=C(\N)NCCC/C=C/CCC[C@H](C)[C@H]1OC(=O)/C=C\C=C/[C@@H](C)[C@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@@]2(O)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C(C)=C\C=C/[C@@H]1C)C[C@H](O)[C@H]2O.

What is the InChIKey of 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid?

The InChIKey is AQRJZDXKNNHWLN-SOOOEXMPSA-N. The full InChI is InChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3,(H,67,68)(H3,56,57,58)/b9-8+,17-13-,20-16-,21-14-,34-19-/t33-,35+,36+,37+,38+,39+,40-,41+,42-,43-,44+,45-,46+,47+,48-,52-,53-,55-/m1/s1.

What are the key properties of 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid?

3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid has a molecular weight of 1068.35 g/mol, XLogP of 2.98, 12 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3S,5S,7R,9S,10Z,12Z,14S,15R,18Z,20Z,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 162852727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).