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

C50H80N8O12 — CID 134319802

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

(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 134319802) has the molecular formula C50H80N8O12 and a molecular weight of 985.23 g/mol. Its IUPAC name is (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 134319802
• Molecular Formula: C50H80N8O12
• Molecular Weight: 985.23 g/mol
• Exact Mass: 984.59
• IUPAC Name: (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(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(CCc4ccc(-c5nn[nH]n5)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/C50H80N8O12/c1-14-38-50(10,64)42(61)31(6)40(59)27(2)24-49(9,66-13)44(29(4)39(30(5)46(63)69-38)37-25-48(8,65-12)43(62)32(7)68-37)70-47-41(60)36(23-28(3)67-47)57(11)21-20-35-26-58(56-51-35)22-19-33-15-17-34(18-16-33)45-52-54-55-53-45/h15-18,26-32,36-39,41-44,47,60-62,64H,14,19-25H2,1-13H3,(H,52,53,54,55)/t27-,28-,29+,30-,31+,32+,36+,37?,38-,39?,41-,42-,43+,44-,47+,48-,49-,50-/m1/s1
• InChIKey: IYILCWATSFFOBB-GAWFMQNZSA-N
• XLogP: 3.34
• TPSA: 258.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.23
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 134319802) is (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

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

The canonical SMILES for (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)C(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(CCc4ccc(-c5nn[nH]n5)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,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is IYILCWATSFFOBB-GAWFMQNZSA-N. The full InChI is InChI=1S/C50H80N8O12/c1-14-38-50(10,64)42(61)31(6)40(59)27(2)24-49(9,66-13)44(29(4)39(30(5)46(63)69-38)37-25-48(8,65-12)43(62)32(7)68-37)70-47-41(60)36(23-28(3)67-47)57(11)21-20-35-26-58(56-51-35)22-19-33-15-17-34(18-16-33)45-52-54-55-53-45/h15-18,26-32,36-39,41-44,47,60-62,64H,14,19-25H2,1-13H3,(H,52,53,54,55)/t27-,28-,29+,30-,31+,32+,36+,37?,38-,39?,41-,42-,43+,44-,47+,48-,49-,50-/m1/s1.

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

(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 985.23 g/mol, XLogP of 3.34, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 134319802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).