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

C37H67N3O9 — CID 175608936

About (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 175608936) has the molecular formula C37H67N3O9 and a molecular weight of 697.96 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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 175608936
• Molecular Formula: C37H67N3O9
• Molecular Weight: 697.96 g/mol
• Exact Mass: 697.49
• IUPAC Name: (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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(CC3COC(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/C37H67N3O9/c1-23-18-37(8,44-12)32(48-33-30(41)28(38(9)10)17-24(2)47-33)25(3)31(42)35(4,5)34(43)45-22-29(39(11)19-23)26-13-15-40(16-14-26)20-27-21-46-36(6,7)49-27/h23-30,32-33,41H,13-22H2,1-12H3/t23-,24-,25+,27?,28+,29-,30-,32-,33+,37-/m1/s1
• InChIKey: HEZBCLLVAJFDNG-BYNLPWCUSA-N
• XLogP: 3.18
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.96
LogP ≤ 5	3.18
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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 175608936) is (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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(CC3COC(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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is HEZBCLLVAJFDNG-BYNLPWCUSA-N. The full InChI is InChI=1S/C37H67N3O9/c1-23-18-37(8,44-12)32(48-33-30(41)28(38(9)10)17-24(2)47-33)25(3)31(42)35(4,5)34(43)45-22-29(39(11)19-23)26-13-15-40(16-14-26)20-27-21-46-36(6,7)49-27/h23-30,32-33,41H,13-22H2,1-12H3/t23-,24-,25+,27?,28+,29-,30-,32-,33+,37-/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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 697.96 g/mol, XLogP of 3.18, 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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 175608936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).