3-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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

C56H95N3O17 — CID 162917030

About 3-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 162917030) has the molecular formula C56H95N3O17 and a molecular weight of 1082.38 g/mol. Its IUPAC name is 3-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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: 162917030
• Molecular Formula: C56H95N3O17
• Molecular Weight: 1082.38 g/mol
• Exact Mass: 1081.67
• IUPAC Name: 3-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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@@H](C)[C@@H](O)/C(C)=C\C=C/[C@H]1C)C[C@H](O)[C@@H]2O
• InChI: InChI=1S/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)27-40(60)26-41(74-51(70)31-49(67)68)28-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14-,21-17-,22-15-,35-20-/t33-,34-,36+,37-,38+,39-,40+,41-,42+,43+,44+,45+,46+,47+,48-,52+,53+,54+,56+/m1/s1
• InChIKey: LTUWJYTYKHHVPU-PPVAJYQLSA-N
• XLogP: 3.23
• TPSA: 351.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.38
LogP ≤ 5	3.23
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-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 162917030) is 3-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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@@H](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-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 LTUWJYTYKHHVPU-PPVAJYQLSA-N. The full InChI is InChI=1S/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)27-40(60)26-41(74-51(70)31-49(67)68)28-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14-,21-17-,22-15-,35-20-/t33-,34-,36+,37-,38+,39-,40+,41-,42+,43+,44+,45+,46+,47+,48-,52+,53+,54+,56+/m1/s1.

What are the key properties of 3-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 1082.38 g/mol, XLogP of 3.23, 12 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3R,5R,7S,8R,9R,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31R,33S,34S,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 162917030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).