(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one

C36H65NO11 — CID 142276198

About (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 142276198) has the molecular formula C36H65NO11 and a molecular weight of 687.91 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 142276198
• Molecular Formula: C36H65NO11
• Molecular Weight: 687.91 g/mol
• Exact Mass: 687.46
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one
• 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]2O[C@H](C)C[C@H]3C[C@H]32)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H65NO11/c1-12-27-36(9,42)30(38)22(5)37(10)18-19(2)16-34(7,41)28(48-33-25-14-24(25)13-20(3)44-33)15-26(21(4)32(40)47-27)46-29-17-35(8,43-11)31(39)23(6)45-29/h19-31,33,38-39,41-42H,12-18H2,1-11H3/t19-,20-,21-,22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,33+,34-,35-,36-/m1/s1
• InChIKey: REBYKBQLGDHUMO-OUKRYNAMSA-N
• XLogP: 3.00
• TPSA: 156.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.91
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one (CID 142276198) is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one 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]2O[C@H](C)C[C@H]3C[C@H]32)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is REBYKBQLGDHUMO-OUKRYNAMSA-N. The full InChI is InChI=1S/C36H65NO11/c1-12-27-36(9,42)30(38)22(5)37(10)18-19(2)16-34(7,41)28(48-33-25-14-24(25)13-20(3)44-33)15-26(21(4)32(40)47-27)46-29-17-35(8,43-11)31(39)23(6)45-29/h19-31,33,38-39,41-42H,12-18H2,1-11H3/t19-,20-,21-,22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,33+,34-,35-,36-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 687.91 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 142276198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).