[(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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

C37H68NO10- — CID 167508604

About [(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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 167508604) has the molecular formula C37H68NO10- and a molecular weight of 686.95 g/mol. Its IUPAC name is [(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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: 167508604
• Molecular Formula: C37H68NO10-
• Molecular Weight: 686.95 g/mol
• Exact Mass: 686.48
• IUPAC Name: [(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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]2O[C@H](C)CC[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CC)[C@H](C)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C37H68NO10/c1-12-30-23(6)32(41)26(9)38(13-2)18-20(3)17-37(11,43)34(48-36-29(40)15-14-22(5)44-36)24(7)33(25(8)35(42)46-30)47-31-16-21(4)28(19-39)27(10)45-31/h20-34,36,40-41,43H,12-19H2,1-11H3/q-1/t20-,21?,22-,23+,24+,25-,26-,27+,28?,29-,30-,31+,32+,33+,34-,36+,37-/m1/s1
• InChIKey: SQXQGBWCIDOOLS-FBBWWQSASA-N
• XLogP: 3.48
• TPSA: 150.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.95
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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 167508604) is [(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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]2O[C@H](C)CC[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CC)[C@H](C)[C@@H](O)[C@H]1C.

What is the InChIKey of [(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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 SQXQGBWCIDOOLS-FBBWWQSASA-N. The full InChI is InChI=1S/C37H68NO10/c1-12-30-23(6)32(41)26(9)38(13-2)18-20(3)17-37(11,43)34(48-36-29(40)15-14-22(5)44-36)24(7)33(25(8)35(42)46-30)47-31-16-21(4)28(19-39)27(10)45-31/h20-34,36,40-41,43H,12-19H2,1-11H3/q-1/t20-,21?,22-,23+,24+,25-,26-,27+,28?,29-,30-,31+,32+,33+,34-,36+,37-/m1/s1.

What are the key properties of [(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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 686.95 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-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 167508604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).