(2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione

C33H59N3O6 — CID 170608354

About (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione

(2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 170608354) has the molecular formula C33H59N3O6 and a molecular weight of 593.85 g/mol. Its IUPAC name is (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 170608354
• Molecular Formula: C33H59N3O6
• Molecular Weight: 593.85 g/mol
• Exact Mass: 593.44
• IUPAC Name: (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: C=C1C[C@H](N(C)C)C(O)[C@H](O[C@@H]2[C@@H](C)C(=O)C(C)(C)C(=O)O[C@@H](C)[C@@H](C3CCN(C)CC3)N(C)C[C@H](C)CC2(C)C)O1
• InChI: InChI=1S/C33H59N3O6/c1-20-18-32(5,6)29(42-30-27(37)25(34(9)10)17-21(2)40-30)22(3)28(38)33(7,8)31(39)41-23(4)26(36(12)19-20)24-13-15-35(11)16-14-24/h20,22-27,29-30,37H,2,13-19H2,1,3-12H3/t20-,22+,23+,25+,26+,27?,29-,30+/m1/s1
• InChIKey: DZIXWBUPPMMDRG-XEZQEVAISA-N
• XLogP: 3.79
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.85
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione (CID 170608354) is (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione is C=C1C[C@H](N(C)C)C(O)[C@H](O[C@@H]2[C@@H](C)C(=O)C(C)(C)C(=O)O[C@@H](C)[C@@H](C3CCN(C)CC3)N(C)C[C@H](C)CC2(C)C)O1.

What is the InChIKey of (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is DZIXWBUPPMMDRG-XEZQEVAISA-N. The full InChI is InChI=1S/C33H59N3O6/c1-20-18-32(5,6)29(42-30-27(37)25(34(9)10)17-21(2)40-30)22(3)28(38)33(7,8)31(39)41-23(4)26(36(12)19-20)24-13-15-35(11)16-14-24/h20,22-27,29-30,37H,2,13-19H2,1,3-12H3/t20-,22+,23+,25+,26+,27?,29-,30+/m1/s1.

What are the key properties of (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

(2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 593.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,9R,10R)-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-2,4,6,8,8,10,12,12-octamethyl-3-(1-methylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 170608354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).