(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C52H89N5O16S — CID 134319353

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 134319353) has the molecular formula C52H89N5O16S and a molecular weight of 1072.37 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 134319353
• Molecular Formula: C52H89N5O16S
• Molecular Weight: 1072.37 g/mol
• Exact Mass: 1071.60
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC[C@H]2C[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)CCc3cn(C[C@@H](O)COc4ccc(S(C)(=O)=O)cc4)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/C52H89N5O16S/c1-15-42-52(10,64)45(60)34(6)56(12)25-30(2)23-50(8,63)47(32(4)44(33(5)48(62)72-42)69-29-39-24-51(9,67-13)46(61)35(7)71-39)73-49-43(59)41(22-31(3)70-49)55(11)21-20-36-26-57(54-53-36)27-37(58)28-68-38-16-18-40(19-17-38)74(14,65)66/h16-19,26,30-35,37,39,41-47,49,58-61,63-64H,15,20-25,27-29H2,1-14H3/t30-,31-,32+,33-,34-,35+,37-,39-,41+,42-,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1
• InChIKey: PXVLXAIOBRIXAL-CQOPQZHLSA-N
• XLogP: 1.99
• TPSA: 274.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.37
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 134319353) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

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

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC[C@H]2C[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)CCc3cn(C[C@@H](O)COc4ccc(S(C)(=O)=O)cc4)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 (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is PXVLXAIOBRIXAL-CQOPQZHLSA-N. The full InChI is InChI=1S/C52H89N5O16S/c1-15-42-52(10,64)45(60)34(6)56(12)25-30(2)23-50(8,63)47(32(4)44(33(5)48(62)72-42)69-29-39-24-51(9,67-13)46(61)35(7)71-39)73-49-43(59)41(22-31(3)70-49)55(11)21-20-36-26-57(54-53-36)27-37(58)28-68-38-16-18-40(19-17-38)74(14,65)66/h16-19,26,30-35,37,39,41-47,49,58-61,63-64H,15,20-25,27-29H2,1-14H3/t30-,31-,32+,33-,34-,35+,37-,39-,41+,42-,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1.

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

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1072.37 g/mol, XLogP of 1.99, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 134319353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).