(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

C38H69N3O9 — CID 175608889

About (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 175608889) has the molecular formula C38H69N3O9 and a molecular weight of 711.98 g/mol. Its IUPAC name is (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 175608889
• Molecular Formula: C38H69N3O9
• Molecular Weight: 711.98 g/mol
• Exact Mass: 711.50
• IUPAC Name: (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](C2CCN(C(C)C3COC(C)(C)O3)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C38H69N3O9/c1-23-19-38(9,45-13)33(49-34-31(42)28(39(10)11)18-24(2)48-34)25(3)32(43)36(5,6)35(44)46-21-29(40(12)20-23)27-14-16-41(17-15-27)26(4)30-22-47-37(7,8)50-30/h23-31,33-34,42H,14-22H2,1-13H3/t23-,24-,25+,26?,28+,29-,30?,31-,33-,34+,38-/m1/s1
• InChIKey: XSXKGPDNVCJPSX-KBZOVSCNSA-N
• XLogP: 3.57
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.98
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 175608889) is (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](C2CCN(C(C)C3COC(C)(C)O3)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is XSXKGPDNVCJPSX-KBZOVSCNSA-N. The full InChI is InChI=1S/C38H69N3O9/c1-23-19-38(9,45-13)33(49-34-31(42)28(39(10)11)18-24(2)48-34)25(3)32(43)36(5,6)35(44)46-21-29(40(12)20-23)27-14-16-41(17-15-27)26(4)30-22-47-37(7,8)50-30/h23-31,33-34,42H,14-22H2,1-13H3/t23-,24-,25+,26?,28+,29-,30?,31-,33-,34+,38-/m1/s1.

What are the key properties of (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 711.98 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 175608889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).