(3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

C42H66N4O12S — CID 59667814

About (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

(3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (PubChem CID 59667814) has the molecular formula C42H66N4O12S and a molecular weight of 851.07 g/mol. Its IUPAC name is (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

• Compound Name: (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
• PubChem CID: 59667814
• Molecular Formula: C42H66N4O12S
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.44
• IUPAC Name: (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc(S(C)(=O)=O)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/C42H66N4O12S/c1-12-33-42(8,52)37(50)26(4)34(47)24(2)22-41(7,55-10)38(27(5)35(48)28(6)39(51)57-33)58-40-36(49)32(21-25(3)56-40)45(9)19-18-30-23-46(44-43-30)20-17-29-13-15-31(16-14-29)59(11,53)54/h13-16,23-28,32-33,36-38,40,49-50,52H,12,17-22H2,1-11H3/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38-,40+,41-,42-/m1/s1
• InChIKey: SRCNJOKQJVNUOX-UONGLBFZSA-N
• XLogP: 2.57
• TPSA: 216.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The IUPAC name of (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (CID 59667814) is (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

What is the SMILES notation for (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The canonical SMILES for (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc(S(C)(=O)=O)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,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The InChIKey is SRCNJOKQJVNUOX-UONGLBFZSA-N. The full InChI is InChI=1S/C42H66N4O12S/c1-12-33-42(8,52)37(50)26(4)34(47)24(2)22-41(7,55-10)38(27(5)35(48)28(6)39(51)57-33)58-40-36(49)32(21-25(3)56-40)45(9)19-18-30-23-46(44-43-30)20-17-29-13-15-31(16-14-29)59(11,53)54/h13-16,23-28,32-33,36-38,40,49-50,52H,12,17-22H2,1-11H3/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38-,40+,41-,42-/m1/s1.

What are the key properties of (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

(3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione has a molecular weight of 851.07 g/mol, XLogP of 2.57, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,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-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 59667814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).