(2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C68H120N2O22 — CID 159305629

About (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 159305629) has the molecular formula C68H120N2O22 and a molecular weight of 1317.70 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

Molecular Properties

• Compound Name: (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 159305629
• Molecular Formula: C68H120N2O22
• Molecular Weight: 1317.70 g/mol
• Exact Mass: 1316.83
• IUPAC Name: (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• SMILES: COC1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3OC(C)CC(N(C)C)C3O)[C@]3(C)CC(C)C(O3)[C@H](C)[C@H](C(C)=O)OC(=O)[C@@H]2C)OC(C)[C@@H]1O.COC1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3OC(C)CC(N(C)C)C3O)[C@]3(C)CC(C)C(O3)[C@H](C)[C@H](C(C)O)OC(=O)[C@@H]2C)OC(C)[C@@H]1O
• InChI: InChI=1S/C34H61NO11.C34H59NO11/c2*1-16-14-34(9)30(45-32-25(37)23(35(10)11)13-17(2)41-32)19(4)27(43-24-15-33(8,40-12)29(38)22(7)42-24)20(5)31(39)44-28(21(6)36)18(3)26(16)46-34/h16-30,32,36-38H,13-15H2,1-12H3;16-20,22-30,32,37-38H,13-15H2,1-12H3/t16?,17?,18-,19-,20+,21?,22?,23?,24-,25?,26?,27-,28+,29-,30+,32-,33?,34-;16?,17?,18-,19-,20+,22?,23?,24-,25?,26?,27-,28+,29-,30+,32-,33?,34-/m00/s1
• InChIKey: LBWPMIVYVRWZRC-IXSQFJJWSA-N
• XLogP: 5.17
• TPSA: 288.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The IUPAC name of (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 159305629) is (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

What is the SMILES notation for (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The canonical SMILES for (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is COC1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3OC(C)CC(N(C)C)C3O)[C@]3(C)CC(C)C(O3)[C@H](C)[C@H](C(C)=O)OC(=O)[C@@H]2C)OC(C)[C@@H]1O.COC1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3OC(C)CC(N(C)C)C3O)[C@]3(C)CC(C)C(O3)[C@H](C)[C@H](C(C)O)OC(=O)[C@@H]2C)OC(C)[C@@H]1O.

What is the InChIKey of (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is LBWPMIVYVRWZRC-IXSQFJJWSA-N. The full InChI is InChI=1S/C34H61NO11.C34H59NO11/c2*1-16-14-34(9)30(45-32-25(37)23(35(10)11)13-17(2)41-32)19(4)27(43-24-15-33(8,40-12)29(38)22(7)42-24)20(5)31(39)44-28(21(6)36)18(3)26(16)46-34/h16-30,32,36-38H,13-15H2,1-12H3;16-20,22-30,32,37-38H,13-15H2,1-12H3/t16?,17?,18-,19-,20+,21?,22?,23?,24-,25?,26?,27-,28+,29-,30+,32-,33?,34-;16?,17?,18-,19-,20+,22?,23?,24-,25?,26?,27-,28+,29-,30+,32-,33?,34-/m00/s1.

What are the key properties of (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 1317.70 g/mol, XLogP of 5.17, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 159305629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).