[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate

C34H61NO12 — CID 20704578

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate (PubChem CID 20704578) has the molecular formula C34H61NO12 and a molecular weight of 675.86 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate
• PubChem CID: 20704578
• Molecular Formula: C34H61NO12
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.42
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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/C34H61NO12/c1-14-23-34(10,40)28-21(6)25(46-32(7,8)47-28)17(2)16-33(9,39)27(19(4)24(36)20(5)29(37)43-23)45-30-26(44-31(38)41-13)22(35(11)12)15-18(3)42-30/h17-28,30,36,39-40H,14-16H2,1-13H3/t17-,18-,19+,20-,21-,22+,23-,24+,25+,26-,27-,28+,30+,33-,34-/m1/s1
• InChIKey: PMKSVPLPLBUTAM-BRCOPQEBSA-N
• XLogP: 3.24
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate (CID 20704578) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate.

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

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate?

The InChIKey is PMKSVPLPLBUTAM-BRCOPQEBSA-N. The full InChI is InChI=1S/C34H61NO12/c1-14-23-34(10,40)28-21(6)25(46-32(7,8)47-28)17(2)16-33(9,39)27(19(4)24(36)20(5)29(37)43-23)45-30-26(44-31(38)41-13)22(35(11)12)15-18(3)42-30/h17-28,30,36,39-40H,14-16H2,1-13H3/t17-,18-,19+,20-,21-,22+,23-,24+,25+,26-,27-,28+,30+,33-,34-/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate has a molecular weight of 675.86 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate is sourced from PubChem (CID 20704578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).