[(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate

C61H107N3O15 — CID 163193481

About [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate

[(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate (PubChem CID 163193481) has the molecular formula C61H107N3O15 and a molecular weight of 1122.53 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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate.

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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate
• PubChem CID: 163193481
• Molecular Formula: C61H107N3O15
• Molecular Weight: 1122.53 g/mol
• Exact Mass: 1121.77
• IUPAC Name: [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate
• SMILES: C/N=C(\N)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)CCCCC(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/C61H107N3O15/c1-38(2)21-16-17-27-56(73)77-48-32-46(65)31-47(66)33-51(68)39(3)23-19-25-43(7)57(42(6)22-15-13-11-12-14-18-30-64-60(62)63-10)78-59(75)44(8)26-20-24-40(4)52(69)36-53(70)45(9)50(67)29-28-41(5)55(72)37-61(76)58(74)54(71)35-49(34-48)79-61/h11-12,19-20,23-26,38,40-43,45-55,57-58,65-72,74,76H,13-18,21-22,27-37H2,1-10H3,(H3,62,63,64)/b12-11+,24-20+,25-19+,39-23+,44-26-/t40-,41+,42+,43-,45-,46+,47+,48-,49+,50-,51-,52+,53-,54-,55+,57+,58+,61-/m1/s1
• InChIKey: FAMPEBFAKCFKOL-MXZVNLGZSA-N
• XLogP: 6.11
• TPSA: 314.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1122.53
LogP ≤ 5	6.11
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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate?

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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate (CID 163193481) is [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate.

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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate?

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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate is C/N=C(\N)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)CCCCC(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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate?

The InChIKey is FAMPEBFAKCFKOL-MXZVNLGZSA-N. The full InChI is InChI=1S/C61H107N3O15/c1-38(2)21-16-17-27-56(73)77-48-32-46(65)31-47(66)33-51(68)39(3)23-19-25-43(7)57(42(6)22-15-13-11-12-14-18-30-64-60(62)63-10)78-59(75)44(8)26-20-24-40(4)52(69)36-53(70)45(9)50(67)29-28-41(5)55(72)37-61(76)58(74)54(71)35-49(34-48)79-61/h11-12,19-20,23-26,38,40-43,45-55,57-58,65-72,74,76H,13-18,21-22,27-37H2,1-10H3,(H3,62,63,64)/b12-11+,24-20+,25-19+,39-23+,44-26-/t40-,41+,42+,43-,45-,46+,47+,48-,49+,50-,51-,52+,53-,54-,55+,57+,58+,61-/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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate?

[(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate has a molecular weight of 1122.53 g/mol, XLogP of 6.11, 15 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)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-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] 6-methylheptanoate is sourced from PubChem (CID 163193481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).