(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

C44H69FN4O13S — CID 59154851

About (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (PubChem CID 59154851) has the molecular formula C44H69FN4O13S and a molecular weight of 913.12 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

• Compound Name: (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
• PubChem CID: 59154851
• Molecular Formula: C44H69FN4O13S
• Molecular Weight: 913.12 g/mol
• Exact Mass: 912.46
• IUPAC Name: (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
• 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(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C44H69FN4O13S/c1-13-34-44(8,55)39(53)26(4)35(50)24(2)21-43(7,59-11)40(27(5)36(51)28(6)41(54)61-34)62-42-37(52)32(20-25(3)60-42)48(9)19-18-30-23-49(47-46-30)33(22-45)38(58-10)29-14-16-31(17-15-29)63(12,56)57/h14-17,23-28,32-34,37-40,42,52-53,55H,13,18-22H2,1-12H3/t24-,25-,26+,27+,28-,32+,33-,34-,37-,38-,39-,40-,42+,43-,44-/m1/s1
• InChIKey: FHXNEHRXJZQJJP-JKJCPZDMSA-N
• XLogP: 3.23
• TPSA: 226.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.12
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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 (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The IUPAC name of (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (CID 59154851) is (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

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

The canonical SMILES for (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione 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(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is FHXNEHRXJZQJJP-JKJCPZDMSA-N. The full InChI is InChI=1S/C44H69FN4O13S/c1-13-34-44(8,55)39(53)26(4)35(50)24(2)21-43(7,59-11)40(27(5)36(51)28(6)41(54)61-34)62-42-37(52)32(20-25(3)60-42)48(9)19-18-30-23-49(47-46-30)33(22-45)38(58-10)29-14-16-31(17-15-29)63(12,56)57/h14-17,23-28,32-34,37-40,42,52-53,55H,13,18-22H2,1-12H3/t24-,25-,26+,27+,28-,32+,33-,34-,37-,38-,39-,40-,42+,43-,44-/m1/s1.

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

(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione has a molecular weight of 913.12 g/mol, XLogP of 3.23, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 59154851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).