3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid

C62H105N3O21 — CID 162923570

About 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid

3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 162923570) has the molecular formula C62H105N3O21 and a molecular weight of 1228.52 g/mol. Its IUPAC name is 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 162923570
• Molecular Formula: C62H105N3O21
• Molecular Weight: 1228.52 g/mol
• Exact Mass: 1227.72
• IUPAC Name: 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
• SMILES: C/N=C(\N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@@H](C)[C@H](O)/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@H]1C)C[C@H](O)[C@@H]2OC(=O)CC(=O)O
• InChI: InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)28-43(66)27-44(83-56(79)32-54(75)76)29-45-30-52(73)59(84-57(80)33-55(77)78)62(82,86-45)34-53(74)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-74,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,75,76)(H,77,78)(H3,63,64,65)/b11-10+,19-15+,20-16+,24-21+/t35-,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51+,52-,53-,58-,59-,62-/m0/s1
• InChIKey: HHWVPYDTWITEKK-XNNYTTBWSA-N
• XLogP: 3.33
• TPSA: 415.44 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid (CID 162923570) is 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid is C/N=C(\N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@@H](C)[C@H](O)/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@H]1C)C[C@H](O)[C@@H]2OC(=O)CC(=O)O.

What is the InChIKey of 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid?

The InChIKey is HHWVPYDTWITEKK-XNNYTTBWSA-N. The full InChI is InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)28-43(66)27-44(83-56(79)32-54(75)76)29-45-30-52(73)59(84-57(80)33-55(77)78)62(82,86-45)34-53(74)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-74,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,75,76)(H,77,78)(H3,63,64,65)/b11-10+,19-15+,20-16+,24-21+/t35-,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51+,52-,53-,58-,59-,62-/m0/s1.

What are the key properties of 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid?

3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid has a molecular weight of 1228.52 g/mol, XLogP of 3.33, 17 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-34-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 162923570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).