(2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C36H67NO12 — CID 156853351

About (2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 156853351) has the molecular formula C36H67NO12 and a molecular weight of 705.93 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 156853351
• Molecular Formula: C36H67NO12
• Molecular Weight: 705.93 g/mol
• Exact Mass: 705.47
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(CO)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)CC[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H67NO12/c1-12-27-36(10,43)30(40)23(6)37-17-19(2)15-34(8,42)31(49-33-26(39)14-13-20(3)45-33)21(4)29(22(5)32(41)47-27)48-28-16-35(9,44-11)25(18-38)24(7)46-28/h19-31,33,37-40,42-43H,12-18H2,1-11H3/t19-,20-,21+,22?,23-,24+,25?,26-,27-,28+,29+,30-,31-,33?,34-,35-,36-/m1/s1
• InChIKey: VMCYAVZPEHNGAV-DSZVNUAXSA-N
• XLogP: 2.27
• TPSA: 185.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.93
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 156853351) is (2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

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

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(CO)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)CC[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,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is VMCYAVZPEHNGAV-DSZVNUAXSA-N. The full InChI is InChI=1S/C36H67NO12/c1-12-27-36(10,43)30(40)23(6)37-17-19(2)15-34(8,42)31(49-33-26(39)14-13-20(3)45-33)21(4)29(22(5)32(41)47-27)48-28-16-35(9,44-11)25(18-38)24(7)46-28/h19-31,33,37-40,42-43H,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,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 705.93 g/mol, XLogP of 2.27, 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,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 156853351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).