(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C40H69FN4O9 — CID 71488336

About (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71488336) has the molecular formula C40H69FN4O9 and a molecular weight of 769.01 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 71488336
• Molecular Formula: C40H69FN4O9
• Molecular Weight: 769.01 g/mol
• Exact Mass: 768.50
• IUPAC Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)C(C)[C@@](O)(CN2CCN(c3ccc(F)cc3)CC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C40H69FN4O9/c1-11-32-39(8,50)34(47)28(6)42-22-24(2)21-38(7,49)35(54-37-33(46)31(43(9)10)20-25(3)52-37)26(4)40(51,27(5)36(48)53-32)23-44-16-18-45(19-17-44)30-14-12-29(41)13-15-30/h12-15,24-28,31-35,37,42,46-47,49-51H,11,16-23H2,1-10H3/t24-,25-,26-,27?,28-,31+,32-,33-,34-,35-,37+,38+,39-,40-/m1/s1
• InChIKey: RWKYXWVDLVCKRW-TVQACOPBSA-N
• XLogP: 1.96
• TPSA: 167.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.01
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 71488336) is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)[C@@](O)(CN2CCN(c3ccc(F)cc3)CC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is RWKYXWVDLVCKRW-TVQACOPBSA-N. The full InChI is InChI=1S/C40H69FN4O9/c1-11-32-39(8,50)34(47)28(6)42-22-24(2)21-38(7,49)35(54-37-33(46)31(43(9)10)20-25(3)52-37)26(4)40(51,27(5)36(48)53-32)23-44-16-18-45(19-17-44)30-14-12-29(41)13-15-30/h12-15,24-28,31-35,37,42,46-47,49-51H,11,16-23H2,1-10H3/t24-,25-,26-,27?,28-,31+,32-,33-,34-,35-,37+,38+,39-,40-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 769.01 g/mol, XLogP of 1.96, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71488336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).