(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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one

C56H90FN5O12S — CID 134319931

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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one (PubChem CID 134319931) has the molecular formula C56H90FN5O12S and a molecular weight of 1076.42 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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one
• PubChem CID: 134319931
• Molecular Formula: C56H90FN5O12S
• Molecular Weight: 1076.42 g/mol
• Exact Mass: 1075.63
• 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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one
• SMILES: C=C1CC[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(CC1)[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](C1C[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/C56H90FN5O12S/c1-15-46-56(11,66)43-21-16-32(2)22-24-54(9,28-33(3)48(59-67)35(43)5)51(36(6)47(37(7)52(65)73-46)45-29-55(10,70-13)50(64)38(8)72-45)74-53-49(63)44(26-34(4)71-53)61(12)25-23-40-31-62(60-58-40)41(30-57)27-39-17-19-42(20-18-39)75(14,68)69/h17-20,31,33-38,41,43-47,49-51,53,63-64,66-67H,2,15-16,21-30H2,1,3-14H3/b59-48+/t33-,34-,35-,36+,37-,38+,41+,43-,44+,45?,46-,47+,49-,50+,51-,53+,54-,55-,56+/m1/s1
• InChIKey: YKWUSOZSZHTRPT-NSIDHBJHSA-N
• XLogP: 7.32
• TPSA: 224.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.42
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one (CID 134319931) 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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one is C=C1CC[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(CC1)[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](C1C[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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one?

The InChIKey is YKWUSOZSZHTRPT-NSIDHBJHSA-N. The full InChI is InChI=1S/C56H90FN5O12S/c1-15-46-56(11,66)43-21-16-32(2)22-24-54(9,28-33(3)48(59-67)35(43)5)51(36(6)47(37(7)52(65)73-46)45-29-55(10,70-13)50(64)38(8)72-45)74-53-49(63)44(26-34(4)71-53)61(12)25-23-40-31-62(60-58-40)41(30-57)27-39-17-19-42(20-18-39)75(14,68)69/h17-20,31,33-38,41,43-47,49-51,53,63-64,66-67H,2,15-16,21-30H2,1,3-14H3/b59-48+/t33-,34-,35-,36+,37-,38+,41+,43-,44+,45?,46-,47+,49-,50+,51-,53+,54-,55-,56+/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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one has a molecular weight of 1076.42 g/mol, XLogP of 7.32, 14 rotatable bonds, 4 hydrogen bond donors, and 17 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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4-oxabicyclo[8.5.4]nonadecan-5-one is sourced from PubChem (CID 134319931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).