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

C54H91N3O17 — CID 10260533

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

3-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 10260533) has the molecular formula C54H91N3O17 and a molecular weight of 1054.33 g/mol. Its IUPAC name is 3-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-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-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 10260533
• Molecular Formula: C54H91N3O17
• Molecular Weight: 1054.33 g/mol
• Exact Mass: 1053.63
• IUPAC Name: 3-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• SMILES: C/C1=C\C=C\C(C)C(C(C)CCC/C=C/CCCN=C(N)N)OC(=O)/C=C/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)CC1O)CC(O)C2O
• InChI: InChI=1S/C54H91N3O17/c1-32-16-12-13-20-49(68)73-51(35(4)17-11-9-7-8-10-14-23-57-53(55)56)36(5)19-15-18-33(2)43(61)26-39(59)24-38(58)25-40(72-50(69)30-48(66)67)27-41-28-46(64)52(70)54(71,74-41)31-47(65)34(3)21-22-42(60)37(6)45(63)29-44(32)62/h7-8,12-13,15-16,18-20,32,34-47,51-52,58-65,70-71H,9-11,14,17,21-31H2,1-6H3,(H,66,67)(H4,55,56,57)/b8-7+,16-12+,19-15+,20-13+,33-18+
• InChIKey: RMHABCFPUZPVNZ-ONKXNGKDSA-N
• XLogP: 2.72
• TPSA: 365.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.33
LogP ≤ 5	2.72
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-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-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-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid (CID 10260533) is 3-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-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-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-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-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid is C/C1=C\C=C\C(C)C(C(C)CCC/C=C/CCCN=C(N)N)OC(=O)/C=C/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)CC1O)CC(O)C2O.

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

The InChIKey is RMHABCFPUZPVNZ-ONKXNGKDSA-N. The full InChI is InChI=1S/C54H91N3O17/c1-32-16-12-13-20-49(68)73-51(35(4)17-11-9-7-8-10-14-23-57-53(55)56)36(5)19-15-18-33(2)43(61)26-39(59)24-38(58)25-40(72-50(69)30-48(66)67)27-41-28-46(64)52(70)54(71,74-41)31-47(65)34(3)21-22-42(60)37(6)45(63)29-44(32)62/h7-8,12-13,15-16,18-20,32,34-47,51-52,58-65,70-71H,9-11,14,17,21-31H2,1-6H3,(H,66,67)(H4,55,56,57)/b8-7+,16-12+,19-15+,20-13+,33-18+.

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

3-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-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 1054.33 g/mol, XLogP of 2.72, 12 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-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 10260533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).