[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate

C43H76N2O16 — CID 174134097

About [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate (PubChem CID 174134097) has the molecular formula C43H76N2O16 and a molecular weight of 877.08 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate
• PubChem CID: 174134097
• Molecular Formula: C43H76N2O16
• Molecular Weight: 877.08 g/mol
• Exact Mass: 876.52
• IUPAC Name: [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C([C@@H](C)O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C43H76N2O16/c1-16-32-43(12,53)39(51)24(6)45(15)19-20(2)17-30(25(7)46)35(61-41-33(50)31(44(13)14)18-21(3)54-41)22(4)34(23(5)40(52)59-32)60-42-38(58-29(11)49)37(57-28(10)48)36(26(8)55-42)56-27(9)47/h20-26,30-39,41-42,46,50-51,53H,16-19H2,1-15H3/t20-,21-,22+,23-,24-,25-,26+,30?,31+,32-,33-,34+,35-,36-,37-,38+,39-,41+,42+,43-/m1/s1
• InChIKey: DDVQINWZRCSNAC-SEXUVHPGSA-N
• XLogP: 1.79
• TPSA: 229.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.08
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate (CID 174134097) is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C([C@@H](C)O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate?

The InChIKey is DDVQINWZRCSNAC-SEXUVHPGSA-N. The full InChI is InChI=1S/C43H76N2O16/c1-16-32-43(12,53)39(51)24(6)45(15)19-20(2)17-30(25(7)46)35(61-41-33(50)31(44(13)14)18-21(3)54-41)22(4)34(23(5)40(52)59-32)60-42-38(58-29(11)49)37(57-28(10)48)36(26(8)55-42)56-27(9)47/h20-26,30-39,41-42,46,50-51,53H,16-19H2,1-15H3/t20-,21-,22+,23-,24-,25-,26+,30?,31+,32-,33-,34+,35-,36-,37-,38+,39-,41+,42+,43-/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate?

[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate has a molecular weight of 877.08 g/mol, XLogP of 1.79, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[(2R,3S,4R,5R,8R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[(1R)-1-hydroxyethyl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 174134097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).