N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C65H116N4O22 — CID 157438450

About N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 157438450) has the molecular formula C65H116N4O22 and a molecular weight of 1305.65 g/mol. Its IUPAC name is N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 157438450
• Molecular Formula: C65H116N4O22
• Molecular Weight: 1305.65 g/mol
• Exact Mass: 1304.81
• IUPAC Name: N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CCOc3ccccc3)[C@H]2O)[C@](C)(O)C[C@@H](O)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](O)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C37H62N2O12.C28H54N2O10/c1-10-28-37(7,47)32(44)24(5)38(8)20-25(40)19-36(6,46)33(22(3)30(42)23(4)34(45)50-28)51-35-31(43)27(18-21(2)49-35)39(9)29(41)16-17-48-26-14-12-11-13-15-26;1-10-20-28(7,37)23(34)17(5)30(9)13-18(31)12-27(6,36)24(15(3)21(32)16(4)25(35)39-20)40-26-22(33)19(29-8)11-14(2)38-26/h11-15,21-25,27-28,30-33,35,40,42-44,46-47H,10,16-20H2,1-9H3;14-24,26,29,31-34,36-37H,10-13H2,1-9H3/t21-,22+,23-,24-,25-,27+,28-,30+,31-,32-,33-,35+,36-,37-;14-,15+,16-,17-,18-,19+,20-,21+,22-,23-,24-,26+,27-,28-/m11/s1
• InChIKey: BRJMWYDMSFQPSE-CNCVNXIPSA-N
• XLogP: 0.42
• TPSA: 380.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.65
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 157438450) is N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CCOc3ccccc3)[C@H]2O)[C@](C)(O)C[C@@H](O)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](O)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is BRJMWYDMSFQPSE-CNCVNXIPSA-N. The full InChI is InChI=1S/C37H62N2O12.C28H54N2O10/c1-10-28-37(7,47)32(44)24(5)38(8)20-25(40)19-36(6,46)33(22(3)30(42)23(4)34(45)50-28)51-35-31(43)27(18-21(2)49-35)39(9)29(41)16-17-48-26-14-12-11-13-15-26;1-10-20-28(7,37)23(34)17(5)30(9)13-18(31)12-27(6,36)24(15(3)21(32)16(4)25(35)39-20)40-26-22(33)19(29-8)11-14(2)38-26/h11-15,21-25,27-28,30-33,35,40,42-44,46-47H,10,16-20H2,1-9H3;14-24,26,29,31-34,36-37H,10-13H2,1-9H3/t21-,22+,23-,24-,25-,27+,28-,30+,31-,32-,33-,35+,36-,37-;14-,15+,16-,17-,18-,19+,20-,21+,22-,23-,24-,26+,27-,28-/m11/s1.

What are the key properties of N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1305.65 g/mol, XLogP of 0.42, 12 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-3,5,6,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyl-3-phenoxypropanamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,8,10,13-pentahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 157438450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).