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

C42H68N4O12S — CID 134319871

About (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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 134319871) has the molecular formula C42H68N4O12S and a molecular weight of 853.09 g/mol. Its IUPAC name is (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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: 134319871
• Molecular Formula: C42H68N4O12S
• Molecular Weight: 853.09 g/mol
• Exact Mass: 852.46
• IUPAC Name: (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCOc4cccc(S(C)(=O)=O)c4)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/C42H68N4O12S/c1-12-34-42(8,51)37(49)29(6)35(47)27(4)23-41(7,54-10)38(25(2)20-26(3)39(50)57-34)58-40-36(48)33(21-28(5)56-40)45(9)17-16-30-24-46(44-43-30)18-19-55-31-14-13-15-32(22-31)59(11,52)53/h13-15,22,24-29,33-34,36-38,40,48-49,51H,12,16-21,23H2,1-11H3/t25-,26+,27+,28+,29-,33-,34+,36+,37+,38+,40-,41+,42+/m0/s1
• InChIKey: BXHYUJJHGKEFFL-NZCLSJSLSA-N
• XLogP: 3.23
• TPSA: 209.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.09
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 134319871) is (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCOc4cccc(S(C)(=O)=O)c4)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-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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 BXHYUJJHGKEFFL-NZCLSJSLSA-N. The full InChI is InChI=1S/C42H68N4O12S/c1-12-34-42(8,51)37(49)29(6)35(47)27(4)23-41(7,54-10)38(25(2)20-26(3)39(50)57-34)58-40-36(48)33(21-28(5)56-40)45(9)17-16-30-24-46(44-43-30)18-19-55-31-14-13-15-32(22-31)59(11,52)53/h13-15,22,24-29,33-34,36-38,40,48-49,51H,12,16-21,23H2,1-11H3/t25-,26+,27+,28+,29-,33-,34+,36+,37+,38+,40-,41+,42+/m0/s1.

What are the key properties of (3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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 853.09 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 16 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-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(3-methylsulfonylphenoxy)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 134319871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).