2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide

C41H76N2O13 — CID 71095350

About 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide

2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide (PubChem CID 71095350) has the molecular formula C41H76N2O13 and a molecular weight of 805.06 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
• PubChem CID: 71095350
• Molecular Formula: C41H76N2O13
• Molecular Weight: 805.06 g/mol
• Exact Mass: 804.53
• IUPAC Name: 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
• 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[C@@H](O[C@H]2C[C@@H](N(C)C(C)C)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C41H76N2O13/c1-15-30-41(11,49)36(45)26(7)35(51-21-32(44)42-12)23(4)19-39(9,48)31(55-33-17-28(16-24(5)52-33)43(13)22(2)3)18-29(25(6)38(47)56-30)54-34-20-40(10,50-14)37(46)27(8)53-34/h22-31,33-37,45-46,48-49H,15-21H2,1-14H3,(H,42,44)/t23-,24-,25-,26+,27+,28+,29+,30-,31-,33+,34+,35+,36-,37+,39-,40-,41-/m1/s1
• InChIKey: CEGQJXJLOPANCS-XERHVKDGSA-N
• XLogP: 2.91
• TPSA: 194.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.06
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide (CID 71095350) is 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide.

What is the SMILES notation for 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?

The canonical SMILES for 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide 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[C@@H](O[C@H]2C[C@@H](N(C)C(C)C)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?

The InChIKey is CEGQJXJLOPANCS-XERHVKDGSA-N. The full InChI is InChI=1S/C41H76N2O13/c1-15-30-41(11,49)36(45)26(7)35(51-21-32(44)42-12)23(4)19-39(9,48)31(55-33-17-28(16-24(5)52-33)43(13)22(2)3)18-29(25(6)38(47)56-30)54-34-20-40(10,50-14)37(46)27(8)53-34/h22-31,33-37,45-46,48-49H,15-21H2,1-14H3,(H,42,44)/t23-,24-,25-,26+,27+,28+,29+,30-,31-,33+,34+,35+,36-,37+,39-,40-,41-/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?

2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide has a molecular weight of 805.06 g/mol, XLogP of 2.91, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 71095350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).