[(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate

C34H62NO11- — CID 167508612

About [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate

[(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate (PubChem CID 167508612) has the molecular formula C34H62NO11- and a molecular weight of 660.87 g/mol. Its IUPAC name is [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate.

Molecular Properties

• Compound Name: [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate
• PubChem CID: 167508612
• Molecular Formula: C34H62NO11-
• Molecular Weight: 660.87 g/mol
• Exact Mass: 660.43
• IUPAC Name: [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)C(C[O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2OCCC[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C34H62NO11/c1-10-26-34(9,41)29(38)22(6)35-16-18(2)15-33(8,40)30(46-32-25(37)12-11-13-42-32)20(4)28(21(5)31(39)44-26)45-27-14-19(3)24(17-36)23(7)43-27/h18-30,32,35,37-38,40-41H,10-17H2,1-9H3/q-1/t18-,19?,20+,21-,22-,23+,24?,25-,26-,27+,28+,29-,30-,32+,33-,34-/m1/s1
• InChIKey: PNRADPNYVHTVRR-FZNIJGBISA-N
• XLogP: 1.48
• TPSA: 179.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.87
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate?

The IUPAC name of [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate (CID 167508612) is [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate.

What is the SMILES notation for [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate?

The canonical SMILES for [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)C(C[O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2OCCC[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 [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate?

The InChIKey is PNRADPNYVHTVRR-FZNIJGBISA-N. The full InChI is InChI=1S/C34H62NO11/c1-10-26-34(9,41)29(38)22(6)35-16-18(2)15-33(8,40)30(46-32-25(37)12-11-13-42-32)20(4)28(21(5)31(39)44-26)45-27-14-19(3)24(17-36)23(7)43-27/h18-30,32,35,37-38,40-41H,10-17H2,1-9H3/q-1/t18-,19?,20+,21-,22-,23+,24?,25-,26-,27+,28+,29-,30-,32+,33-,34-/m1/s1.

What are the key properties of [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate?

[(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate has a molecular weight of 660.87 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate is sourced from PubChem (CID 167508612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).