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

C52H88Cl2FN3O14S — CID 90455187

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

2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide (PubChem CID 90455187) has the molecular formula C52H88Cl2FN3O14S and a molecular weight of 1101.25 g/mol. Its IUPAC name is 2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide
• PubChem CID: 90455187
• Molecular Formula: C52H88Cl2FN3O14S
• Molecular Weight: 1101.25 g/mol
• Exact Mass: 1099.53
• IUPAC Name: 2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(Cl)(Cl)C(=O)N[C@H](CF)Cc3ccc(S(C)(=O)=O)cc3)[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/C52H88Cl2FN3O14S/c1-16-40-51(11,64)44(60)34(7)58(13)28-29(2)25-49(9,63)45(31(4)43(32(5)46(61)70-40)71-41-26-50(10,67-14)33(6)35(8)69-41)72-47-42(59)39(23-30(3)68-47)57(12)22-21-52(53,54)48(62)56-37(27-55)24-36-17-19-38(20-18-36)73(15,65)66/h17-20,29-35,37,39-45,47,59-60,63-64H,16,21-28H2,1-15H3,(H,56,62)/t29-,30-,31+,32-,33+,34-,35+,37+,39+,40-,41+,42-,43+,44-,45-,47+,49-,50-,51-/m1/s1
• InChIKey: PLVGRRLEYZEWIY-XQHJJNFHSA-N
• XLogP: 5.21
• TPSA: 223.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.25
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide (CID 90455187) is 2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide.

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

The canonical SMILES for 2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(Cl)(Cl)C(=O)N[C@H](CF)Cc3ccc(S(C)(=O)=O)cc3)[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 2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide?

The InChIKey is PLVGRRLEYZEWIY-XQHJJNFHSA-N. The full InChI is InChI=1S/C52H88Cl2FN3O14S/c1-16-40-51(11,64)44(60)34(7)58(13)28-29(2)25-49(9,63)45(31(4)43(32(5)46(61)70-40)71-41-26-50(10,67-14)33(6)35(8)69-41)72-47-42(59)39(23-30(3)68-47)57(12)22-21-52(53,54)48(62)56-37(27-55)24-36-17-19-38(20-18-36)73(15,65)66/h17-20,29-35,37,39-45,47,59-60,63-64H,16,21-28H2,1-15H3,(H,56,62)/t29-,30-,31+,32-,33+,34-,35+,37+,39+,40-,41+,42-,43+,44-,45-,47+,49-,50-,51-/m1/s1.

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

2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide has a molecular weight of 1101.25 g/mol, XLogP of 5.21, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]butanamide is sourced from PubChem (CID 90455187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).