(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C61H97FIN7O15 — CID 89243691

IUPAC(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCO[C@H](c1ccc(N2CCOCC2)cc1)[C@@H](CF)n1cc(CCN(C)[C@@H]2C[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@]4(O)C[C@@](C)(OC)C[C@H](C)O4)[C@@H](C)C(=O)O[C@H](I)[C@@]4(C)OC(=O)N(CCCN5CCOCC5)[C@@H]4[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)O[C@H](C)C2)nn1
InChIInChI=1S/C61H97FIN7O15/c1-38-33-59(8,77-13)54(81-49-32-47(31-39(2)80-49)66(10)22-19-45-36-70(65-64-45)48(35-62)52(75-11)44-15-17-46(18-16-44)68-25-29-79-30-26-68)42(5)51(84-61(74)37-58(7,76-12)34-40(3)83-61)43(6)55(72)82-56(63)60(9)53(41(4)50(38)71)69(57(73)85-60)21-14-20-67-23-27-78-28-24-67/h15-18,36,38-43,47-49,51-54,56,74H,14,19-35,37H2,1-13H3/t38-,39-,40+,41+,42+,43-,47+,48-,49+,51+,52-,53-,54-,56+,58+,59-,60+,61+/m1/s1
InChIKeyPJECAOUXJZIYTK-OSRQEEIKSA-N
MW1314.38 g/mol
LogP6.93
Rot. Bonds20

About (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 89243691) has the molecular formula C61H97FIN7O15 and a molecular weight of 1314.38 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID89243691
Molecular FormulaC61H97FIN7O15
Molecular Weight1314.38 g/mol
Exact Mass1313.61
IUPAC Name(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCO[C@H](c1ccc(N2CCOCC2)cc1)[C@@H](CF)n1cc(CCN(C)[C@@H]2C[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@]4(O)C[C@@](C)(OC)C[C@H](C)O4)[C@@H](C)C(=O)O[C@H](I)[C@@]4(C)OC(=O)N(CCCN5CCOCC5)[C@@H]4[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)O[C@H](C)C2)nn1
InChIInChI=1S/C61H97FIN7O15/c1-38-33-59(8,77-13)54(81-49-32-47(31-39(2)80-49)66(10)22-19-45-36-70(65-64-45)48(35-62)52(75-11)44-15-17-46(18-16-44)68-25-29-79-30-26-68)42(5)51(84-61(74)37-58(7,76-12)34-40(3)83-61)43(6)55(72)82-56(63)60(9)53(41(4)50(38)71)69(57(73)85-60)21-14-20-67-23-27-78-28-24-67/h15-18,36,38-43,47-49,51-54,56,74H,14,19-35,37H2,1-13H3/t38-,39-,40+,41+,42+,43-,47+,48-,49+,51+,52-,53-,54-,56+,58+,59-,60+,61+/m1/s1
InChIKeyPJECAOUXJZIYTK-OSRQEEIKSA-N
XLogP6.93
TPSA216.64 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms85
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.38
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 89243691) is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CO[C@H](c1ccc(N2CCOCC2)cc1)[C@@H](CF)n1cc(CCN(C)[C@@H]2C[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@]4(O)C[C@@](C)(OC)C[C@H](C)O4)[C@@H](C)C(=O)O[C@H](I)[C@@]4(C)OC(=O)N(CCCN5CCOCC5)[C@@H]4[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)O[C@H](C)C2)nn1.
What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is PJECAOUXJZIYTK-OSRQEEIKSA-N. The full InChI is InChI=1S/C61H97FIN7O15/c1-38-33-59(8,77-13)54(81-49-32-47(31-39(2)80-49)66(10)22-19-45-36-70(65-64-45)48(35-62)52(75-11)44-15-17-46(18-16-44)68-25-29-79-30-26-68)42(5)51(84-61(74)37-58(7,76-12)34-40(3)83-61)43(6)55(72)82-56(63)60(9)53(41(4)50(38)71)69(57(73)85-60)21-14-20-67-23-27-78-28-24-67/h15-18,36,38-43,47-49,51-54,56,74H,14,19-35,37H2,1-13H3/t38-,39-,40+,41+,42+,43-,47+,48-,49+,51+,52-,53-,54-,56+,58+,59-,60+,61+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 1314.38 g/mol, XLogP of 6.93, 20 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 89243691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).