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

C51H90N6O15 — CID 58680814

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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 58680814) has the molecular formula C51H90N6O15 and a molecular weight of 1027.31 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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 58680814
• Molecular Formula: C51H90N6O15
• Molecular Weight: 1027.31 g/mol
• Exact Mass: 1026.65
• 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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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](O[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(CC4CN(C5CCC(O)CC5)C(=O)O4)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/C51H90N6O15/c1-14-39-51(10,65)43(60)32(6)55(12)24-28(2)22-49(8,64)45(30(4)42(31(5)46(62)70-39)71-40-23-50(9,66-13)44(61)33(7)68-40)72-47-41(59)38(21-29(3)67-47)54(11)20-19-34-25-56(53-52-34)26-37-27-57(48(63)69-37)35-15-17-36(58)18-16-35/h25,28-33,35-45,47,58-61,64-65H,14-24,26-27H2,1-13H3/t28-,29-,30+,31-,32-,33+,35?,36?,37?,38+,39-,40+,41-,42+,43-,44+,45-,47+,49-,50-,51-/m1/s1
• InChIKey: QIIWQAFSJDEOTO-HCIPFUMSSA-N
• XLogP: 2.23
• TPSA: 260.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.31
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 58680814) 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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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](O[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(CC4CN(C5CCC(O)CC5)C(=O)O4)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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is QIIWQAFSJDEOTO-HCIPFUMSSA-N. The full InChI is InChI=1S/C51H90N6O15/c1-14-39-51(10,65)43(60)32(6)55(12)24-28(2)22-49(8,64)45(30(4)42(31(5)46(62)70-39)71-40-23-50(9,66-13)44(61)33(7)68-40)72-47-41(59)38(21-29(3)67-47)54(11)20-19-34-25-56(53-52-34)26-37-27-57(48(63)69-37)35-15-17-36(58)18-16-35/h25,28-33,35-45,47,58-61,64-65H,14-24,26-27H2,1-13H3/t28-,29-,30+,31-,32-,33+,35?,36?,37?,38+,39-,40+,41-,42+,43-,44+,45-,47+,49-,50-,51-/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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1027.31 g/mol, XLogP of 2.23, 13 rotatable bonds, 6 hydrogen bond donors, and 20 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-[[3-(4-hydroxycyclohexyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 58680814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).