[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate

C50H72FN5O12 — CID 59155050

About [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate (PubChem CID 59155050) has the molecular formula C50H72FN5O12 and a molecular weight of 954.15 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate
• PubChem CID: 59155050
• Molecular Formula: C50H72FN5O12
• Molecular Weight: 954.15 g/mol
• Exact Mass: 953.52
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5cccnc5)cc4)nn3)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H72FN5O12/c1-13-40-50(9,62)45(60)30(4)41(58)28(2)24-49(8,64-12)46(31(5)42(59)32(6)47(61)67-40)68-48-44(66-33(7)57)38(23-29(3)65-48)55(10)22-20-37-27-56(54-53-37)39(25-51)43(63-11)35-18-16-34(17-19-35)36-15-14-21-52-26-36/h14-19,21,26-32,38-40,43-46,48,60,62H,13,20,22-25H2,1-12H3/t28-,29-,30+,31+,32-,38+,39-,40-,43-,44-,45-,46-,48+,49-,50-/m1/s1
• InChIKey: IJTPZOVKAFXRFI-OOTLLGMTSA-N
• XLogP: 5.46
• TPSA: 210.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.15
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate (CID 59155050) is [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5cccnc5)cc4)nn3)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate?

The InChIKey is IJTPZOVKAFXRFI-OOTLLGMTSA-N. The full InChI is InChI=1S/C50H72FN5O12/c1-13-40-50(9,62)45(60)30(4)41(58)28(2)24-49(8,64-12)46(31(5)42(59)32(6)47(61)67-40)68-48-44(66-33(7)57)38(23-29(3)65-48)55(10)22-20-37-27-56(54-53-37)39(25-51)43(63-11)35-18-16-34(17-19-35)36-15-14-21-52-26-36/h14-19,21,26-32,38-40,43-46,48,60,62H,13,20,22-25H2,1-12H3/t28-,29-,30+,31+,32-,38+,39-,40-,43-,44-,45-,46-,48+,49-,50-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate has a molecular weight of 954.15 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 59155050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).