(1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one

C40H74N2O10 — CID 73345212

About (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one

(1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one (PubChem CID 73345212) has the molecular formula C40H74N2O10 and a molecular weight of 743.04 g/mol. Its IUPAC name is (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one.

Molecular Properties

• Compound Name: (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one
• PubChem CID: 73345212
• Molecular Formula: C40H74N2O10
• Molecular Weight: 743.04 g/mol
• Exact Mass: 742.53
• IUPAC Name: (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one
• SMILES: CC[C@H]1NC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C40H74N2O10/c1-15-29-40(12,46)34(44)25(7)32-22(4)17-39(11,52-32)35(51-37-31(43)28(16-23(5)49-37)42(13)20-21(2)3)26(8)33(27(9)36(45)41-29)50-30-19-38(10,47-14)18-24(6)48-30/h21-35,37,43-44,46H,15-20H2,1-14H3,(H,41,45)/t22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32-,33+,34-,35-,37+,38+,39-,40-/m1/s1
• InChIKey: XNXGQWGSPXKSIG-MDGOEGOLSA-N
• XLogP: 4.25
• TPSA: 148.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.04
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one?

The IUPAC name of (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one (CID 73345212) is (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one.

What is the SMILES notation for (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one?

The canonical SMILES for (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one is CC[C@H]1NC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one?

The InChIKey is XNXGQWGSPXKSIG-MDGOEGOLSA-N. The full InChI is InChI=1S/C40H74N2O10/c1-15-29-40(12,46)34(44)25(7)32-22(4)17-39(11,52-32)35(51-37-31(43)28(16-23(5)49-37)42(13)20-21(2)3)26(8)33(27(9)36(45)41-29)50-30-19-38(10,47-14)18-24(6)48-30/h21-35,37,43-44,46H,15-20H2,1-14H3,(H,41,45)/t22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32-,33+,34-,35-,37+,38+,39-,40-/m1/s1.

What are the key properties of (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one?

(1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one has a molecular weight of 743.04 g/mol, XLogP of 4.25, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one is sourced from PubChem (CID 73345212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).