(1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one

C55H88FN5O14S — CID 88543868

About (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one

(1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one (PubChem CID 88543868) has the molecular formula C55H88FN5O14S and a molecular weight of 1094.39 g/mol. Its IUPAC name is (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one.

Molecular Properties

• Compound Name: (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one
• PubChem CID: 88543868
• Molecular Formula: C55H88FN5O14S
• Molecular Weight: 1094.39 g/mol
• Exact Mass: 1093.60
• IUPAC Name: (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one
• SMILES: C=C1CC[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C55H88FN5O14S/c1-15-44-55(11,65)42-21-16-31(2)30-70-54(10,26-32(3)46(58-66)34(42)5)50(35(6)48(36(7)51(64)73-44)74-45-27-53(9,69-13)49(63)37(8)72-45)75-52-47(62)43(24-33(4)71-52)60(12)23-22-39-29-61(59-57-39)40(28-56)25-38-17-19-41(20-18-38)76(14,67)68/h17-20,29,32-37,40,42-45,47-50,52,62-63,65-66H,2,15-16,21-28,30H2,1,3-14H3/b58-46+/t32-,33-,34-,35+,36-,37+,40+,42-,43+,44-,45+,47-,48+,49+,50-,52+,53-,54-,55+/m1/s1
• InChIKey: GLIMPRQEGVTVLV-OXGQKUCYSA-N
• XLogP: 6.04
• TPSA: 243.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.39
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one?

The IUPAC name of (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one (CID 88543868) is (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one.

What is the SMILES notation for (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one?

The canonical SMILES for (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one is C=C1CC[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one?

The InChIKey is GLIMPRQEGVTVLV-OXGQKUCYSA-N. The full InChI is InChI=1S/C55H88FN5O14S/c1-15-44-55(11,65)42-21-16-31(2)30-70-54(10,26-32(3)46(58-66)34(42)5)50(35(6)48(36(7)51(64)73-44)74-45-27-53(9,69-13)49(63)37(8)72-45)75-52-47(62)43(24-33(4)71-52)60(12)23-22-39-29-61(59-57-39)40(28-56)25-38-17-19-41(20-18-38)76(14,67)68/h17-20,29,32-37,40,42-45,47-50,52,62-63,65-66H,2,15-16,21-28,30H2,1,3-14H3/b58-46+/t32-,33-,34-,35+,36-,37+,40+,42-,43+,44-,45+,47-,48+,49+,50-,52+,53-,54-,55+/m1/s1.

What are the key properties of (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one?

(1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one has a molecular weight of 1094.39 g/mol, XLogP of 6.04, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,6R,7S,8S,9R,10R,16R,17E,18R)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one is sourced from PubChem (CID 88543868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).