(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C46H77N5O9 — CID 130456155

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCO[C@@H](O[C@H]1[C@@H](CCN(C)Cc2cn(C3C4CC5CC(C4)CC3C5)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]1C)C(O)C([C@@H](C)O)N(C)C
InChIInChI=1S/C46H77N5O9/c1-10-40-36(26-52)16-27(3)12-13-38(54)28(4)17-33(14-15-50(9)24-37-25-51(48-47-37)43-34-19-31-18-32(21-34)22-35(43)20-31)45(29(5)39(55)23-41(56)59-40)60-46(58-11-2)44(57)42(30(6)53)49(7)8/h12-13,16,25,28-36,39-40,42-46,52-53,55,57H,10-11,14-15,17-24,26H2,1-9H3/b13-12+,27-16+/t28-,29+,30-,31?,32?,33+,34?,35?,36-,39-,40-,42?,43?,44?,45-,46+/m1/s1
InChIKeyLHVIRHYUTYVYQP-FPMLMNHNSA-N
MW844.15 g/mol
LogP4.56
Rot. Bonds16

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 130456155) has the molecular formula C46H77N5O9 and a molecular weight of 844.15 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID130456155
Molecular FormulaC46H77N5O9
Molecular Weight844.15 g/mol
Exact Mass843.57
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCO[C@@H](O[C@H]1[C@@H](CCN(C)Cc2cn(C3C4CC5CC(C4)CC3C5)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]1C)C(O)C([C@@H](C)O)N(C)C
InChIInChI=1S/C46H77N5O9/c1-10-40-36(26-52)16-27(3)12-13-38(54)28(4)17-33(14-15-50(9)24-37-25-51(48-47-37)43-34-19-31-18-32(21-34)22-35(43)20-31)45(29(5)39(55)23-41(56)59-40)60-46(58-11-2)44(57)42(30(6)53)49(7)8/h12-13,16,25,28-36,39-40,42-46,52-53,55,57H,10-11,14-15,17-24,26H2,1-9H3/b13-12+,27-16+/t28-,29+,30-,31?,32?,33+,34?,35?,36-,39-,40-,42?,43?,44?,45-,46+/m1/s1
InChIKeyLHVIRHYUTYVYQP-FPMLMNHNSA-N
XLogP4.56
TPSA179.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.15
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 130456155) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCO[C@@H](O[C@H]1[C@@H](CCN(C)Cc2cn(C3C4CC5CC(C4)CC3C5)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]1C)C(O)C([C@@H](C)O)N(C)C.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is LHVIRHYUTYVYQP-FPMLMNHNSA-N. The full InChI is InChI=1S/C46H77N5O9/c1-10-40-36(26-52)16-27(3)12-13-38(54)28(4)17-33(14-15-50(9)24-37-25-51(48-47-37)43-34-19-31-18-32(21-34)22-35(43)20-31)45(29(5)39(55)23-41(56)59-40)60-46(58-11-2)44(57)42(30(6)53)49(7)8/h12-13,16,25,28-36,39-40,42-46,52-53,55,57H,10-11,14-15,17-24,26H2,1-9H3/b13-12+,27-16+/t28-,29+,30-,31?,32?,33+,34?,35?,36-,39-,40-,42?,43?,44?,45-,46+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 844.15 g/mol, XLogP of 4.56, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[[1-(2-adamantyl)triazol-4-yl]methyl-methylamino]ethyl]-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 130456155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).