(1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol

C39H69NO12 — CID 158178049

About (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol

(1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol (PubChem CID 158178049) has the molecular formula C39H69NO12 and a molecular weight of 743.98 g/mol. Its IUPAC name is (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol.

Molecular Properties

• Compound Name: (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol
• PubChem CID: 158178049
• Molecular Formula: C39H69NO12
• Molecular Weight: 743.98 g/mol
• Exact Mass: 743.48
• IUPAC Name: (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol
• SMILES: CC[C@H]1O[C@]2(O)O[C@H]([C@@H](C)C3O[C@@](C)(C[C@@H]3C)[C@H](O[C@@H]3OC(C)CC(N4CCCC4)C3O)[C@@H](C)[C@H](O[C@H]3CC(C)(OC)[C@@H](O)C(C)O3)[C@H]2C)[C@]1(C)O
• InChI: InChI=1S/C39H69NO12/c1-12-27-38(10,43)34-22(4)30-20(2)18-37(9,51-30)33(49-35-29(41)26(17-21(3)46-35)40-15-13-14-16-40)23(5)31(24(6)39(44,50-27)52-34)48-28-19-36(8,45-11)32(42)25(7)47-28/h20-35,41-44H,12-19H2,1-11H3/t20-,21?,22-,23-,24+,25?,26?,27+,28-,29?,30?,31-,32-,33+,34+,35-,36?,37-,38+,39-/m0/s1
• InChIKey: FYFVWKRGJGIGFA-TUYNZSGYSA-N
• XLogP: 3.31
• TPSA: 158.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.98
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol?

The IUPAC name of (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol (CID 158178049) is (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol.

What is the SMILES notation for (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol?

The canonical SMILES for (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol is CC[C@H]1O[C@]2(O)O[C@H]([C@@H](C)C3O[C@@](C)(C[C@@H]3C)[C@H](O[C@@H]3OC(C)CC(N4CCCC4)C3O)[C@@H](C)[C@H](O[C@H]3CC(C)(OC)[C@@H](O)C(C)O3)[C@H]2C)[C@]1(C)O.

What is the InChIKey of (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol?

The InChIKey is FYFVWKRGJGIGFA-TUYNZSGYSA-N. The full InChI is InChI=1S/C39H69NO12/c1-12-27-38(10,43)34-22(4)30-20(2)18-37(9,51-30)33(49-35-29(41)26(17-21(3)46-35)40-15-13-14-16-40)23(5)31(24(6)39(44,50-27)52-34)48-28-19-36(8,45-11)32(42)25(7)47-28/h20-35,41-44H,12-19H2,1-11H3/t20-,21?,22-,23-,24+,25?,26?,27+,28-,29?,30?,31-,32-,33+,34+,35-,36?,37-,38+,39-/m0/s1.

What are the key properties of (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol?

(1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol has a molecular weight of 743.98 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[(2S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol is sourced from PubChem (CID 158178049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).