1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea

C48H85FN6O14S — CID 163926772

About 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea

1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea (PubChem CID 163926772) has the molecular formula C48H85FN6O14S and a molecular weight of 1021.30 g/mol. Its IUPAC name is 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea
• PubChem CID: 163926772
• Molecular Formula: C48H85FN6O14S
• Molecular Weight: 1021.30 g/mol
• Exact Mass: 1020.58
• IUPAC Name: 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCNC(=O)N[C@H](CF)Cc3ccc(S(C)(=O)=O)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C48H85FN6O14S/c1-15-36-48(10,62)40(57)30(6)55(12)25-26(2)22-46(8,61)42(28(4)38(29(5)43(59)68-36)35-23-47(9,65-13)41(58)31(7)67-35)69-44-39(56)34(20-27(3)66-44)54(11)19-18-50-45(60)51-33(24-49)21-32-16-17-37(53-52-32)70(14,63)64/h16-17,26-31,33-36,38-42,44,56-58,61-62H,15,18-25H2,1-14H3,(H2,50,51,60)/t26-,27-,28+,29-,30-,31+,33+,34+,35?,36-,38+,39-,40-,41+,42-,44+,46-,47-,48-/m1/s1
• InChIKey: RFDXRRFVXKRPCI-RPBIHHSJSA-N
• XLogP: 1.62
• TPSA: 271.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.30
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea?

The IUPAC name of 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea (CID 163926772) is 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea?

The canonical SMILES for 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea is CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCNC(=O)N[C@H](CF)Cc3ccc(S(C)(=O)=O)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea?

The InChIKey is RFDXRRFVXKRPCI-RPBIHHSJSA-N. The full InChI is InChI=1S/C48H85FN6O14S/c1-15-36-48(10,62)40(57)30(6)55(12)25-26(2)22-46(8,61)42(28(4)38(29(5)43(59)68-36)35-23-47(9,65-13)41(58)31(7)67-35)69-44-39(56)34(20-27(3)66-44)54(11)19-18-50-45(60)51-33(24-49)21-32-16-17-37(53-52-32)70(14,63)64/h16-17,26-31,33-36,38-42,44,56-58,61-62H,15,18-25H2,1-14H3,(H2,50,51,60)/t26-,27-,28+,29-,30-,31+,33+,34+,35?,36-,38+,39-,40-,41+,42-,44+,46-,47-,48-/m1/s1.

What are the key properties of 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea?

1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea has a molecular weight of 1021.30 g/mol, XLogP of 1.62, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]-3-[(2S)-1-fluoro-3-(6-methylsulfonylpyridazin-3-yl)propan-2-yl]urea is sourced from PubChem (CID 163926772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).