N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide

C40H62N4O10 — CID 11803259

About N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide

N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide (PubChem CID 11803259) has the molecular formula C40H62N4O10 and a molecular weight of 758.95 g/mol. Its IUPAC name is N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide
• PubChem CID: 11803259
• Molecular Formula: C40H62N4O10
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.45
• IUPAC Name: N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide
• SMILES: CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(NC(C)=O)cc3)C(=O)O[C@]12C
• InChI: InChI=1S/C40H62N4O10/c1-13-31-40(9)34(44(38(49)54-40)41-21-28-14-16-29(17-15-28)42-27(7)45)26(6)32(46)24(4)20-39(8,50-12)35(22(2)18-23(3)36(48)52-31)53-37-33(47)30(43(10)11)19-25(5)51-37/h14-18,22,24-26,30-31,33-35,37,41,47H,13,19-21H2,1-12H3,(H,42,45)/b23-18+/t22-,24+,25+,26-,30-,31+,33+,34+,35+,37-,39+,40+/m0/s1
• InChIKey: MKDIODCLLIBBIG-GKHZGIBFSA-N
• XLogP: 4.59
• TPSA: 165.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide (CID 11803259) is N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide is CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(NC(C)=O)cc3)C(=O)O[C@]12C.

What is the InChIKey of N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide?

The InChIKey is MKDIODCLLIBBIG-GKHZGIBFSA-N. The full InChI is InChI=1S/C40H62N4O10/c1-13-31-40(9)34(44(38(49)54-40)41-21-28-14-16-29(17-15-28)42-27(7)45)26(6)32(46)24(4)20-39(8,50-12)35(22(2)18-23(3)36(48)52-31)53-37-33(47)30(43(10)11)19-25(5)51-37/h14-18,22,24-26,30-31,33-35,37,41,47H,13,19-21H2,1-12H3,(H,42,45)/b23-18+/t22-,24+,25+,26-,30-,31+,33+,34+,35+,37-,39+,40+/m0/s1.

What are the key properties of N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide?

N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide has a molecular weight of 758.95 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[(1S,2R,5E,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-en-15-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 11803259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).