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

C28H53N3O7 — CID 162390373

About (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 162390373) has the molecular formula C28H53N3O7 and a molecular weight of 543.75 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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 162390373
• Molecular Formula: C28H53N3O7
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.39
• IUPAC Name: (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CNC[C@H]1COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN1C
• InChI: InChI=1S/C28H53N3O7/c1-17-13-28(6,35-11)24(38-25-22(32)21(30(8)9)12-18(2)37-25)19(3)23(33)27(4,5)26(34)36-16-20(14-29-7)31(10)15-17/h17-22,24-25,29,32H,12-16H2,1-11H3/t17-,18-,19+,20+,21+,22-,24-,25+,28-/m1/s1
• InChIKey: NRDLWIIIIUOBDN-QUQZWAPMSA-N
• XLogP: 1.54
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-1-oxa-4-azacyclotridecane-11,13-dione (CID 162390373) is (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-1-oxa-4-azacyclotridecane-11,13-dione is CNC[C@H]1COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN1C.

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

The InChIKey is NRDLWIIIIUOBDN-QUQZWAPMSA-N. The full InChI is InChI=1S/C28H53N3O7/c1-17-13-28(6,35-11)24(38-25-22(32)21(30(8)9)12-18(2)37-25)19(3)23(33)27(4,5)26(34)36-16-20(14-29-7)31(10)15-17/h17-22,24-25,29,32H,12-16H2,1-11H3/t17-,18-,19+,20+,21+,22-,24-,25+,28-/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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 543.75 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(methylaminomethyl)-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 162390373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).