3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid

C57H97N3O17 — CID 11766680

IUPAC3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
SMILESC/N=C(\NC)NCCC/C=C/CCCC(C)C1OC(=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)C(C)C(O)/C(C)=C/C=C/C1C)CC(O)C2O
InChIInChI=1S/C57H97N3O17/c1-34-19-15-16-23-51(70)76-54(37(4)20-14-12-10-11-13-17-26-60-56(58-8)59-9)38(5)22-18-21-36(3)53(72)40(7)46(64)28-41(61)27-42(75-52(71)32-50(68)69)29-43-30-48(66)55(73)57(74,77-43)33-49(67)35(2)24-25-44(62)39(6)47(65)31-45(34)63/h10-11,15-16,18-19,21-23,34-35,37-49,53-55,61-67,72-74H,12-14,17,20,24-33H2,1-9H3,(H,68,69)(H2,58,59,60)/b11-10+,19-15+,22-18+,23-16+,36-21+
InChIKeyFTSHIRULWVXAOC-AWOSAKGGSA-N
MW1096.41 g/mol
LogP3.49
Rot. Bonds12

About 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 11766680) has the molecular formula C57H97N3O17 and a molecular weight of 1096.41 g/mol. Its IUPAC name is 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
PubChem CID11766680
Molecular FormulaC57H97N3O17
Molecular Weight1096.41 g/mol
Exact Mass1095.68
IUPAC Name3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
SMILESC/N=C(\NC)NCCC/C=C/CCCC(C)C1OC(=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)C(C)C(O)/C(C)=C/C=C/C1C)CC(O)C2O
InChIInChI=1S/C57H97N3O17/c1-34-19-15-16-23-51(70)76-54(37(4)20-14-12-10-11-13-17-26-60-56(58-8)59-9)38(5)22-18-21-36(3)53(72)40(7)46(64)28-41(61)27-42(75-52(71)32-50(68)69)29-43-30-48(66)55(73)57(74,77-43)33-49(67)35(2)24-25-44(62)39(6)47(65)31-45(34)63/h10-11,15-16,18-19,21-23,34-35,37-49,53-55,61-67,72-74H,12-14,17,20,24-33H2,1-9H3,(H,68,69)(H2,58,59,60)/b11-10+,19-15+,22-18+,23-16+,36-21+
InChIKeyFTSHIRULWVXAOC-AWOSAKGGSA-N
XLogP3.49
TPSA337.85 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.41
LogP ≤ 53.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid (CID 11766680) is 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid is C/N=C(\NC)NCCC/C=C/CCCC(C)C1OC(=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)C(C)C(O)/C(C)=C/C=C/C1C)CC(O)C2O.
What is the InChIKey of 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid?
The InChIKey is FTSHIRULWVXAOC-AWOSAKGGSA-N. The full InChI is InChI=1S/C57H97N3O17/c1-34-19-15-16-23-51(70)76-54(37(4)20-14-12-10-11-13-17-26-60-56(58-8)59-9)38(5)22-18-21-36(3)53(72)40(7)46(64)28-41(61)27-42(75-52(71)32-50(68)69)29-43-30-48(66)55(73)57(74,77-43)33-49(67)35(2)24-25-44(62)39(6)47(65)31-45(34)63/h10-11,15-16,18-19,21-23,34-35,37-49,53-55,61-67,72-74H,12-14,17,20,24-33H2,1-9H3,(H,68,69)(H2,58,59,60)/b11-10+,19-15+,22-18+,23-16+,36-21+.
What are the key properties of 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 1096.41 g/mol, XLogP of 3.49, 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-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-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 11766680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).