(2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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

C39H72N2O10 — CID 59903635

About (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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

(2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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 59903635) has the molecular formula C39H72N2O10 and a molecular weight of 729.01 g/mol. Its IUPAC name is (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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: (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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: 59903635
• Molecular Formula: C39H72N2O10
• Molecular Weight: 729.01 g/mol
• Exact Mass: 728.52
• IUPAC Name: (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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](OC2C[C@@](C)(OC)C[C@H](C)O2)[C@@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C39H72N2O10/c1-15-28-39(12,45)33(43)24(7)31-21(4)17-38(11,51-31)34(50-36-30(42)27(16-22(5)48-36)41(13)20(2)3)25(8)32(26(9)35(44)40-28)49-29-19-37(10,46-14)18-23(6)47-29/h20-34,36,42-43,45H,15-19H2,1-14H3,(H,40,44)/t21?,22-,23+,24+,25-,26-,27?,28-,29?,30-,31?,32+,33-,34-,36?,37+,38-,39-/m1/s1
• InChIKey: FUUJPDIZNDWKDN-CFHXUENVSA-N
• XLogP: 4.00
• TPSA: 148.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.01
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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 (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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 59903635) is (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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 (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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 (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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](OC2C[C@@](C)(OC)C[C@H](C)O2)[C@@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)C(O2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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 FUUJPDIZNDWKDN-CFHXUENVSA-N. The full InChI is InChI=1S/C39H72N2O10/c1-15-28-39(12,45)33(43)24(7)31-21(4)17-38(11,51-31)34(50-36-30(42)27(16-22(5)48-36)41(13)20(2)3)25(8)32(26(9)35(44)40-28)49-29-19-37(10,46-14)18-23(6)47-29/h20-34,36,42-43,45H,15-19H2,1-14H3,(H,40,44)/t21?,22-,23+,24+,25-,26-,27?,28-,29?,30-,31?,32+,33-,34-,36?,37+,38-,39-/m1/s1.

What are the key properties of (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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?

(2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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 729.01 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-[(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 59903635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).