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

C65H115N3O15 — CID 163191833

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

[(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate (PubChem CID 163191833) has the molecular formula C65H115N3O15 and a molecular weight of 1178.64 g/mol. Its IUPAC name is [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate.

Molecular Properties

• Compound Name: [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate
• PubChem CID: 163191833
• Molecular Formula: C65H115N3O15
• Molecular Weight: 1178.64 g/mol
• Exact Mass: 1177.83
• IUPAC Name: [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate
• SMILES: C/N=C(\NC)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(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)CCCCCCCC(C)C)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/C65H115N3O15/c1-42(2)25-19-15-14-17-21-31-60(77)81-52-36-50(69)35-51(70)37-55(72)43(3)27-23-29-47(7)61(46(6)26-20-16-12-13-18-22-34-68-64(66-10)67-11)82-63(79)48(8)30-24-28-44(4)56(73)40-57(74)49(9)54(71)33-32-45(5)59(76)41-65(80)62(78)58(75)39-53(38-52)83-65/h12-13,23-24,27-30,42,44-47,49-59,61-62,69-76,78,80H,14-22,25-26,31-41H2,1-11H3,(H2,66,67,68)/b13-12+,28-24+,29-23+,43-27+,48-30-/t44-,45+,46+,47-,49-,50+,51+,52-,53+,54-,55-,56+,57-,58-,59+,61+,62+,65-/m1/s1
• InChIKey: PAHJBJCXISXISU-ONNWDYGPSA-N
• XLogP: 7.54
• TPSA: 300.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1178.64
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate (CID 163191833) is [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate.

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

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

The InChIKey is PAHJBJCXISXISU-ONNWDYGPSA-N. The full InChI is InChI=1S/C65H115N3O15/c1-42(2)25-19-15-14-17-21-31-60(77)81-52-36-50(69)35-51(70)37-55(72)43(3)27-23-29-47(7)61(46(6)26-20-16-12-13-18-22-34-68-64(66-10)67-11)82-63(79)48(8)30-24-28-44(4)56(73)40-57(74)49(9)54(71)33-32-45(5)59(76)41-65(80)62(78)58(75)39-53(38-52)83-65/h12-13,23-24,27-30,42,44-47,49-59,61-62,69-76,78,80H,14-22,25-26,31-41H2,1-11H3,(H2,66,67,68)/b13-12+,28-24+,29-23+,43-27+,48-30-/t44-,45+,46+,47-,49-,50+,51+,52-,53+,54-,55-,56+,57-,58-,59+,61+,62+,65-/m1/s1.

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

[(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate has a molecular weight of 1178.64 g/mol, XLogP of 7.54, 18 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate is sourced from PubChem (CID 163191833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).