3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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

C56H95N3O17 — CID 169492665

IUPAC3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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
SMILESC/N=C(\NC)NCCC/C=C/CCC[C@H](C)[C@H]1OC(=O)C=CC=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[C@H](O)C(C)=CC=C[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C56H95N3O17/c1-34-18-14-15-22-51(70)75-53(37(4)19-13-11-9-10-12-16-25-59-55(57-7)58-8)38(5)21-17-20-35(2)45(63)28-41(61)26-40(60)27-42(74-52(71)32-50(68)69)29-43-30-48(66)54(72)56(73,76-43)33-49(67)36(3)23-24-44(62)39(6)47(65)31-46(34)64/h9-10,14-15,17-18,20-22,34,36-49,53-54,60-67,72-73H,11-13,16,19,23-33H2,1-8H3,(H,68,69)(H2,57,58,59)/b10-9+,18-14?,21-17?,22-15?,35-20?/t34-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+,46-,47+,48+,49-,53-,54-,56-/m1/s1
InChIKeyQZHGHZHNPQLENX-PYYUWJDQSA-N
MW1082.38 g/mol
LogP3.24
Rot. Bonds12

About 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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 169492665) has the molecular formula C56H95N3O17 and a molecular weight of 1082.38 g/mol. Its IUPAC name is 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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 Name3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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 CID169492665
Molecular FormulaC56H95N3O17
Molecular Weight1082.38 g/mol
Exact Mass1081.67
IUPAC Name3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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
SMILESC/N=C(\NC)NCCC/C=C/CCC[C@H](C)[C@H]1OC(=O)C=CC=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[C@H](O)C(C)=CC=C[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C56H95N3O17/c1-34-18-14-15-22-51(70)75-53(37(4)19-13-11-9-10-12-16-25-59-55(57-7)58-8)38(5)21-17-20-35(2)45(63)28-41(61)26-40(60)27-42(74-52(71)32-50(68)69)29-43-30-48(66)54(72)56(73,76-43)33-49(67)36(3)23-24-44(62)39(6)47(65)31-46(34)64/h9-10,14-15,17-18,20-22,34,36-49,53-54,60-67,72-73H,11-13,16,19,23-33H2,1-8H3,(H,68,69)(H2,57,58,59)/b10-9+,18-14?,21-17?,22-15?,35-20?/t34-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+,46-,47+,48+,49-,53-,54-,56-/m1/s1
InChIKeyQZHGHZHNPQLENX-PYYUWJDQSA-N
XLogP3.24
TPSA337.85 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.38
LogP ≤ 53.24
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'}

Analyze 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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 169492665) is 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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/N=C(\NC)NCCC/C=C/CCC[C@H](C)[C@H]1OC(=O)C=CC=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[C@H](O)C(C)=CC=C[C@@H]1C)C[C@H](O)[C@H]2O.
What is the InChIKey of 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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 QZHGHZHNPQLENX-PYYUWJDQSA-N. The full InChI is InChI=1S/C56H95N3O17/c1-34-18-14-15-22-51(70)75-53(37(4)19-13-11-9-10-12-16-25-59-55(57-7)58-8)38(5)21-17-20-35(2)45(63)28-41(61)26-40(60)27-42(74-52(71)32-50(68)69)29-43-30-48(66)54(72)56(73,76-43)33-49(67)36(3)23-24-44(62)39(6)47(65)31-46(34)64/h9-10,14-15,17-18,20-22,34,36-49,53-54,60-67,72-73H,11-13,16,19,23-33H2,1-8H3,(H,68,69)(H2,57,58,59)/b10-9+,18-14?,21-17?,22-15?,35-20?/t34-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+,46-,47+,48+,49-,53-,54-,56-/m1/s1.
What are the key properties of 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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 1082.38 g/mol, XLogP of 3.24, 12 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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 169492665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).