(2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C52H90F2N5O12S+ — CID 143417895

About (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 143417895) has the molecular formula C52H90F2N5O12S+ and a molecular weight of 1047.38 g/mol. Its IUPAC name is (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 143417895
• Molecular Formula: C52H90F2N5O12S+
• Molecular Weight: 1047.38 g/mol
• Exact Mass: 1046.63
• IUPAC Name: (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCC3=CN([C@H](CF)[C@H](OC)c4ccc(S(=O)CF)cc4)N[NH2+]3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)C(O)[C@]1(C)O
• InChI: InChI=1S/C52H89F2N5O12S/c1-15-42-52(10,64)46(60)34(6)58(12)27-30(2)24-50(8,63)48(32(4)44(33(5)49(62)70-42)41-25-51(9,67-14)47(61)35(7)69-41)71-43-23-38(22-31(3)68-43)57(11)21-20-37-28-59(56-55-37)40(26-53)45(66-13)36-16-18-39(19-17-36)72(65)29-54/h16-19,28,30-35,38,40-48,55-56,60-61,63-64H,15,20-27,29H2,1-14H3/p+1/t30-,31-,32+,33-,34-,35+,38+,40-,41?,42-,43+,44?,45-,46?,47+,48-,50-,51-,52-,72?/m1/s1
• InChIKey: UGDNSTDPBQQTCP-SQEBHIFZSA-O
• XLogP: 3.86
• TPSA: 208.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.38
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 143417895) is (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCC3=CN([C@H](CF)[C@H](OC)c4ccc(S(=O)CF)cc4)N[NH2+]3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)C(O)[C@]1(C)O.

What is the InChIKey of (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is UGDNSTDPBQQTCP-SQEBHIFZSA-O. The full InChI is InChI=1S/C52H89F2N5O12S/c1-15-42-52(10,64)46(60)34(6)58(12)27-30(2)24-50(8,63)48(32(4)44(33(5)49(62)70-42)41-25-51(9,67-14)47(61)35(7)69-41)71-43-23-38(22-31(3)68-43)57(11)21-20-37-28-59(56-55-37)40(26-53)45(66-13)36-16-18-39(19-17-36)72(65)29-54/h16-19,28,30-35,38,40-48,55-56,60-61,63-64H,15,20-27,29H2,1-14H3/p+1/t30-,31-,32+,33-,34-,35+,38+,40-,41?,42-,43+,44?,45-,46?,47+,48-,50-,51-,52-,72?/m1/s1.

What are the key properties of (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1047.38 g/mol, XLogP of 3.86, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[3-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfinyl)phenyl]-1-methoxypropan-2-yl]-1,2-dihydrotriazol-1-ium-5-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 143417895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).