(2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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

C55H90N6O13 — CID 143417587

About (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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 143417587) has the molecular formula C55H90N6O13 and a molecular weight of 1043.35 g/mol. Its IUPAC name is (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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: 143417587
• Molecular Formula: C55H90N6O13
• Molecular Weight: 1043.35 g/mol
• Exact Mass: 1042.66
• IUPAC Name: (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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@@H](C2C[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@H](CO)CCCc4ccc(-c5cnco5)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)C(O)[C@]1(C)O
• InChI: InChI=1S/C55H90N6O13/c1-14-45-55(10,68)48(64)36(6)60(12)28-32(2)25-53(8,67)50(34(4)46(35(5)51(66)73-45)43-26-54(9,69-13)49(65)37(7)72-43)74-52-47(63)42(24-33(3)71-52)59(11)23-22-40-29-61(58-57-40)41(30-62)17-15-16-38-18-20-39(21-19-38)44-27-56-31-70-44/h18-21,27,29,31-37,41-43,45-50,52,62-65,67-68H,14-17,22-26,28,30H2,1-13H3/t32-,33-,34+,35-,36-,37+,41+,42+,43?,45-,46+,47-,48?,49+,50-,52+,53-,54-,55-/m1/s1
• InChIKey: GNUGSYZBHXCREN-ZBQHQTFHSA-N
• XLogP: 4.59
• TPSA: 247.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.35
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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 143417587) is (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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@@H](C2C[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@H](CO)CCCc4ccc(-c5cnco5)cc4)nn3)[C@H]2O)[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,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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 GNUGSYZBHXCREN-ZBQHQTFHSA-N. The full InChI is InChI=1S/C55H90N6O13/c1-14-45-55(10,68)48(64)36(6)60(12)28-32(2)25-53(8,67)50(34(4)46(35(5)51(66)73-45)43-26-54(9,69-13)49(65)37(7)72-43)74-52-47(63)42(24-33(3)71-52)59(11)23-22-40-29-61(58-57-40)41(30-62)17-15-16-38-18-20-39(21-19-38)44-27-56-31-70-44/h18-21,27,29,31-37,41-43,45-50,52,62-65,67-68H,14-17,22-26,28,30H2,1-13H3/t32-,33-,34+,35-,36-,37+,41+,42+,43?,45-,46+,47-,48?,49+,50-,52+,53-,54-,55-/m1/s1.

What are the key properties of (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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 1043.35 g/mol, XLogP of 4.59, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(2S)-1-hydroxy-5-[4-(1,3-oxazol-5-yl)phenyl]pentan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(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 143417587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).