(4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C57H88N6O16S — CID 91601303

IUPAC(4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCOC(C[C@H]1C[C@@H](C)C(=O)C=CC(C)=C[C@H](COC2OC(C)C(O)C(OC)C2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)CCc2cn(CCCOc3ccc(-c4csnn4)cc3)nn2)C1O)OCC
InChIInChI=1S/C57H88N6O16S/c1-12-46-40(31-75-57-55(71-11)54(70-10)51(68)37(8)77-57)26-33(4)16-21-44(64)34(5)27-39(28-48(72-13-2)73-14-3)53(35(6)45(65)29-47(66)78-46)79-56-52(69)49(50(67)36(7)76-56)62(9)24-22-41-30-63(60-58-41)23-15-25-74-42-19-17-38(18-20-42)43-32-80-61-59-43/h16-21,26,30,32,34-37,39-40,45-46,48-57,65,67-69H,12-15,22-25,27-29,31H2,1-11H3/t34-,35+,36?,37?,39-,40-,45-,46-,49?,50?,51?,52?,53-,54?,55?,56?,57?/m1/s1
InChIKeyPTBAMRRHVXXXDD-ONOKNJRHSA-N
MW1145.42 g/mol
LogP4.95
Rot. Bonds24

About (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 91601303) has the molecular formula C57H88N6O16S and a molecular weight of 1145.42 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID91601303
Molecular FormulaC57H88N6O16S
Molecular Weight1145.42 g/mol
Exact Mass1144.60
IUPAC Name(4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCOC(C[C@H]1C[C@@H](C)C(=O)C=CC(C)=C[C@H](COC2OC(C)C(O)C(OC)C2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)CCc2cn(CCCOc3ccc(-c4csnn4)cc3)nn2)C1O)OCC
InChIInChI=1S/C57H88N6O16S/c1-12-46-40(31-75-57-55(71-11)54(70-10)51(68)37(8)77-57)26-33(4)16-21-44(64)34(5)27-39(28-48(72-13-2)73-14-3)53(35(6)45(65)29-47(66)78-46)79-56-52(69)49(50(67)36(7)76-56)62(9)24-22-41-30-63(60-58-41)23-15-25-74-42-19-17-38(18-20-42)43-32-80-61-59-43/h16-21,26,30,32,34-37,39-40,45-46,48-57,65,67-69H,12-15,22-25,27-29,31H2,1-11H3/t34-,35+,36?,37?,39-,40-,45-,46-,49?,50?,51?,52?,53-,54?,55?,56?,57?/m1/s1
InChIKeyPTBAMRRHVXXXDD-ONOKNJRHSA-N
XLogP4.95
TPSA267.09 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.42
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-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,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 91601303) is (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCOC(C[C@H]1C[C@@H](C)C(=O)C=CC(C)=C[C@H](COC2OC(C)C(O)C(OC)C2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)CCc2cn(CCCOc3ccc(-c4csnn4)cc3)nn2)C1O)OCC.
What is the InChIKey of (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is PTBAMRRHVXXXDD-ONOKNJRHSA-N. The full InChI is InChI=1S/C57H88N6O16S/c1-12-46-40(31-75-57-55(71-11)54(70-10)51(68)37(8)77-57)26-33(4)16-21-44(64)34(5)27-39(28-48(72-13-2)73-14-3)53(35(6)45(65)29-47(66)78-46)79-56-52(69)49(50(67)36(7)76-56)62(9)24-22-41-30-63(60-58-41)23-15-25-74-42-19-17-38(18-20-42)43-32-80-61-59-43/h16-21,26,30,32,34-37,39-40,45-46,48-57,65,67-69H,12-15,22-25,27-29,31H2,1-11H3/t34-,35+,36?,37?,39-,40-,45-,46-,49?,50?,51?,52?,53-,54?,55?,56?,57?/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 1145.42 g/mol, XLogP of 4.95, 24 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 91601303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).