benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate

C49H77NO16 — CID 10033791

About benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate

benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate (PubChem CID 10033791) has the molecular formula C49H77NO16 and a molecular weight of 936.15 g/mol. Its IUPAC name is benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate.

Molecular Properties

• Compound Name: benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate
• PubChem CID: 10033791
• Molecular Formula: C49H77NO16
• Molecular Weight: 936.15 g/mol
• Exact Mass: 935.52
• IUPAC Name: benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C=C(C)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OC)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O
• InChI: InChI=1S/C49H77NO16/c1-16-35-49(12,55)42-29(5)37(65-47(9,10)66-42)27(3)24-48(11,54)41(64-44-40(63-45(52)56-15)34(50(13)14)23-28(4)58-44)30(6)39(31(7)43(51)60-35)61-36-22-26(2)38(32(8)59-36)62-46(53)57-25-33-20-18-17-19-21-33/h17-22,27-32,34-42,44,54-55H,16,23-25H2,1-15H3/t27-,28-,29+,30+,31-,32+,34+,35-,36-,37+,38-,39+,40-,41-,42-,44+,48-,49-/m1/s1
• InChIKey: VRVCWNVJZPKNCL-XFGUKCHZSA-N
• XLogP: 6.68
• TPSA: 196.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.15
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate?

The IUPAC name of benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate (CID 10033791) is benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate.

What is the SMILES notation for benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate?

The canonical SMILES for benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C=C(C)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OC)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O.

What is the InChIKey of benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate?

The InChIKey is VRVCWNVJZPKNCL-XFGUKCHZSA-N. The full InChI is InChI=1S/C49H77NO16/c1-16-35-49(12,55)42-29(5)37(65-47(9,10)66-42)27(3)24-48(11,54)41(64-44-40(63-45(52)56-15)34(50(13)14)23-28(4)58-44)30(6)39(31(7)43(51)60-35)61-36-22-26(2)38(32(8)59-36)62-46(53)57-25-33-20-18-17-19-21-33/h17-22,27-32,34-42,44,54-55H,16,23-25H2,1-15H3/t27-,28-,29+,30+,31-,32+,34+,35-,36-,37+,38-,39+,40-,41-,42-,44+,48-,49-/m1/s1.

What are the key properties of benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate?

benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate has a molecular weight of 936.15 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate is sourced from PubChem (CID 10033791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).