[(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate

C47H82N4O13 — CID 22771178

About [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate

[(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate (PubChem CID 22771178) has the molecular formula C47H82N4O13 and a molecular weight of 911.19 g/mol. Its IUPAC name is [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate
• PubChem CID: 22771178
• Molecular Formula: C47H82N4O13
• Molecular Weight: 911.19 g/mol
• Exact Mass: 910.59
• IUPAC Name: [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate
• 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)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@@H](C)[C@@H](OC(=O)CCNCc2ccncc2)[C@]1(C)O
• InChI: InChI=1S/C47H82N4O13/c1-15-35-47(10,57)42(62-36(52)18-21-49-25-33-16-19-48-20-17-33)31(6)51(13)26-27(2)23-45(8,56)41(64-44-38(53)34(50(11)12)22-28(3)59-44)29(4)39(30(5)43(55)61-35)63-37-24-46(9,58-14)40(54)32(7)60-37/h16-17,19-20,27-32,34-35,37-42,44,49,53-54,56-57H,15,18,21-26H2,1-14H3/t27-,28-,29+,30-,31+,32+,34+,35+,37+,38-,39+,40+,41-,42-,44+,45+,46-,47-/m1/s1
• InChIKey: KNFGEWVOZAUPML-UYQJIHAESA-N
• XLogP: 3.03
• TPSA: 211.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.19
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate?

The IUPAC name of [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate (CID 22771178) is [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate.

What is the SMILES notation for [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate?

The canonical SMILES for [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate 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)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@@H](C)[C@@H](OC(=O)CCNCc2ccncc2)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate?

The InChIKey is KNFGEWVOZAUPML-UYQJIHAESA-N. The full InChI is InChI=1S/C47H82N4O13/c1-15-35-47(10,57)42(62-36(52)18-21-49-25-33-16-19-48-20-17-33)31(6)51(13)26-27(2)23-45(8,56)41(64-44-38(53)34(50(11)12)22-28(3)59-44)29(4)39(30(5)43(55)61-35)63-37-24-46(9,58-14)40(54)32(7)60-37/h16-17,19-20,27-32,34-35,37-42,44,49,53-54,56-57H,15,18,21-26H2,1-14H3/t27-,28-,29+,30-,31+,32+,34+,35+,37+,38-,39+,40+,41-,42-,44+,45+,46-,47-/m1/s1.

What are the key properties of [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate?

[(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate has a molecular weight of 911.19 g/mol, XLogP of 3.03, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate is sourced from PubChem (CID 22771178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).