(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione

C75H128N2O21 — CID 159689039

About (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione

(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione (PubChem CID 159689039) has the molecular formula C75H128N2O21 and a molecular weight of 1393.84 g/mol. Its IUPAC name is (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione.

Molecular Properties

• Compound Name: (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione
• PubChem CID: 159689039
• Molecular Formula: C75H128N2O21
• Molecular Weight: 1393.84 g/mol
• Exact Mass: 1392.90
• IUPAC Name: (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)O
• InChI: InChI=1S/C38H65NO10.C37H63NO11/c1-15-27-38(12,43)31(40)22(5)29-19(2)17-37(11,49-29)33(48-35-21(4)26(39(13)14)16-20(3)44-35)23(6)30(24(7)34(42)46-27)47-28-18-36(9,10)32(41)25(8)45-28;1-14-25-37(11,43)30(40)20(4)28-18(2)16-36(10,49-28)32(48-34-27(39)24(38(12)13)15-19(3)44-34)21(5)29(22(6)33(42)46-25)47-26-17-35(8,9)31(41)23(7)45-26/h20-28,30,32-33,35,41,43H,15-18H2,1-14H3;19-27,29,31-32,34,39,41,43H,14-17H2,1-13H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,30+,32+,33-,35+,37+,38-;19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,31+,32-,34+,36+,37-/m11/s1
• InChIKey: MWECZDJVMPZDDC-KMWPTALISA-N
• XLogP: 8.72
• TPSA: 286.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.84
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione?

The IUPAC name of (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione (CID 159689039) is (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione.

What is the SMILES notation for (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione?

The canonical SMILES for (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)O.

What is the InChIKey of (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione?

The InChIKey is MWECZDJVMPZDDC-KMWPTALISA-N. The full InChI is InChI=1S/C38H65NO10.C37H63NO11/c1-15-27-38(12,43)31(40)22(5)29-19(2)17-37(11,49-29)33(48-35-21(4)26(39(13)14)16-20(3)44-35)23(6)30(24(7)34(42)46-27)47-28-18-36(9,10)32(41)25(8)45-28;1-14-25-37(11,43)30(40)20(4)28-18(2)16-36(10,49-28)32(48-34-27(39)24(38(12)13)15-19(3)44-34)21(5)29(22(6)33(42)46-25)47-26-17-35(8,9)31(41)23(7)45-26/h20-28,30,32-33,35,41,43H,15-18H2,1-14H3;19-27,29,31-32,34,39,41,43H,14-17H2,1-13H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,30+,32+,33-,35+,37+,38-;19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,31+,32-,34+,36+,37-/m11/s1.

What are the key properties of (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione?

(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione has a molecular weight of 1393.84 g/mol, XLogP of 8.72, 12 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione;(2S,4R,5R,8R,9S,10S,11R,12S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4-hydroxy-9-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione is sourced from PubChem (CID 159689039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).