(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

C35H63N3O7 — CID 167098030

About (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167098030) has the molecular formula C35H63N3O7 and a molecular weight of 637.90 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 167098030
• Molecular Formula: C35H63N3O7
• Molecular Weight: 637.90 g/mol
• Exact Mass: 637.47
• IUPAC Name: (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCN1C2CC[C@@H]1CC([C@@H]1COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)CN1C)C2
• InChI: InChI=1S/C35H63N3O7/c1-12-38-25-13-14-26(38)17-24(16-25)28-20-43-33(41)34(5,6)30(40)23(4)31(35(7,42-11)18-21(2)19-37(28)10)45-32-29(39)27(36(8)9)15-22(3)44-32/h21-29,31-32,39H,12-20H2,1-11H3/t21-,22-,23+,24?,25-,26?,27+,28+,29-,31-,32+,35-/m1/s1
• InChIKey: BVYUJOAESACJII-XJYLUVEESA-N
• XLogP: 3.58
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.90
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
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 (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 167098030) is (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CCN1C2CC[C@@H]1CC([C@@H]1COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)CN1C)C2.

What is the InChIKey of (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is BVYUJOAESACJII-XJYLUVEESA-N. The full InChI is InChI=1S/C35H63N3O7/c1-12-38-25-13-14-26(38)17-24(16-25)28-20-43-33(41)34(5,6)30(40)23(4)31(35(7,42-11)18-21(2)19-37(28)10)45-32-29(39)27(36(8)9)15-22(3)44-32/h21-29,31-32,39H,12-20H2,1-11H3/t21-,22-,23+,24?,25-,26?,27+,28+,29-,31-,32+,35-/m1/s1.

What are the key properties of (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 637.90 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(5R)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167098030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).