3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid

C54H95N3O16 — CID 162947804

IUPAC3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
SMILESC/N=C(\N)NCCCC=CCCCC(C)CC(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)CCC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)C=CC1C)CC(O)C2O
InChIInChI=1S/C54H95N3O16/c1-32-16-19-42(59)38(7)46(63)30-44(61)34(3)18-21-49(67)72-51(36(5)25-33(2)15-13-11-9-10-12-14-24-57-53(55)56-8)35(4)17-20-43(60)37(6)45(62)27-39(58)26-40(71-50(68)31-48(65)66)28-41-29-47(64)52(69)54(70,73-41)23-22-32/h9-10,17-18,20-21,32-47,51-52,58-64,69-70H,11-16,19,22-31H2,1-8H3,(H,65,66)(H3,55,56,57)
InChIKeyDJTUBZQCOXOGEQ-UHFFFAOYSA-N
MW1042.36 g/mol
LogP3.78
Rot. Bonds14

About 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid

3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 162947804) has the molecular formula C54H95N3O16 and a molecular weight of 1042.36 g/mol. Its IUPAC name is 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
PubChem CID162947804
Molecular FormulaC54H95N3O16
Molecular Weight1042.36 g/mol
Exact Mass1041.67
IUPAC Name3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
SMILESC/N=C(\N)NCCCC=CCCCC(C)CC(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)CCC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)C=CC1C)CC(O)C2O
InChIInChI=1S/C54H95N3O16/c1-32-16-19-42(59)38(7)46(63)30-44(61)34(3)18-21-49(67)72-51(36(5)25-33(2)15-13-11-9-10-12-14-24-57-53(55)56-8)35(4)17-20-43(60)37(6)45(62)27-39(58)26-40(71-50(68)31-48(65)66)28-41-29-47(64)52(69)54(70,73-41)23-22-32/h9-10,17-18,20-21,32-47,51-52,58-64,69-70H,11-16,19,22-31H2,1-8H3,(H,65,66)(H3,55,56,57)
InChIKeyDJTUBZQCOXOGEQ-UHFFFAOYSA-N
XLogP3.78
TPSA331.61 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.36
LogP ≤ 53.78
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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'}

Analyze 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid (CID 162947804) is 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid is C/N=C(\N)NCCCC=CCCCC(C)CC(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)CCC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)C=CC1C)CC(O)C2O.
What is the InChIKey of 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid?
The InChIKey is DJTUBZQCOXOGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H95N3O16/c1-32-16-19-42(59)38(7)46(63)30-44(61)34(3)18-21-49(67)72-51(36(5)25-33(2)15-13-11-9-10-12-14-24-57-53(55)56-8)35(4)17-20-43(60)37(6)45(62)27-39(58)26-40(71-50(68)31-48(65)66)28-41-29-47(64)52(69)54(70,73-41)23-22-32/h9-10,17-18,20-21,32-47,51-52,58-64,69-70H,11-16,19,22-31H2,1-8H3,(H,65,66)(H3,55,56,57).
What are the key properties of 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid?
3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid has a molecular weight of 1042.36 g/mol, XLogP of 3.78, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 162947804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).