(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C50H82N4O14 — CID 134319441

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 134319441) has the molecular formula C50H82N4O14 and a molecular weight of 963.22 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 134319441
• Molecular Formula: C50H82N4O14
• Molecular Weight: 963.22 g/mol
• Exact Mass: 962.58
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• 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(Cc4ccc(CO)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H82N4O14/c1-14-39-50(10,61)43(58)30(4)40(56)28(2)22-49(9,63-13)45(31(5)42(32(6)46(60)67-39)64-27-37-23-48(8,62-12)44(59)33(7)66-37)68-47-41(57)38(21-29(3)65-47)53(11)20-19-36-25-54(52-51-36)24-34-15-17-35(26-55)18-16-34/h15-18,25,28-33,37-39,41-45,47,55,57-59,61H,14,19-24,26-27H2,1-13H3/t28-,29-,30+,31+,32-,33+,37-,38+,39-,41-,42+,43-,44+,45-,47+,48-,49-,50-/m1/s1
• InChIKey: YULBGSVIQVPXKX-MZEVVMOUSA-N
• XLogP: 3.23
• TPSA: 233.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.22
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 134319441) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione 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(Cc4ccc(CO)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is YULBGSVIQVPXKX-MZEVVMOUSA-N. The full InChI is InChI=1S/C50H82N4O14/c1-14-39-50(10,61)43(58)30(4)40(56)28(2)22-49(9,63-13)45(31(5)42(32(6)46(60)67-39)64-27-37-23-48(8,62-12)44(59)33(7)66-37)68-47-41(57)38(21-29(3)65-47)53(11)20-19-36-25-54(52-51-36)24-34-15-17-35(26-55)18-16-34/h15-18,25,28-33,37-39,41-45,47,55,57-59,61H,14,19-24,26-27H2,1-13H3/t28-,29-,30+,31+,32-,33+,37-,38+,39-,41-,42+,43-,44+,45-,47+,48-,49-,50-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 963.22 g/mol, XLogP of 3.23, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 134319441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).