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

C34H61N3O7 — CID 174011003

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

(2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 174011003) has the molecular formula C34H61N3O7 and a molecular weight of 623.88 g/mol. Its IUPAC name is (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 174011003
• Molecular Formula: C34H61N3O7
• Molecular Weight: 623.88 g/mol
• Exact Mass: 623.45
• IUPAC Name: (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCCN1CC=C([C@H]2[C@@H](C)OC(=O)C(C)(C)C(=O)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)CN2C)CC1
• InChI: InChI=1S/C34H61N3O7/c1-12-15-37-16-13-25(14-17-37)29-24(4)43-32(40)33(5,6)27(38)19-28(34(7,41-11)20-22(2)21-36(29)10)44-31-30(39)26(35(8)9)18-23(3)42-31/h13,22-24,26,28-31,39H,12,14-21H2,1-11H3/t22-,23-,24-,26+,28-,29-,30-,31+,34-/m1/s1
• InChIKey: DCIZSESEGWIYRC-MCQXKADTSA-N
• XLogP: 3.50
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.88
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione (CID 174011003) is (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione is CCCN1CC=C([C@H]2[C@@H](C)OC(=O)C(C)(C)C(=O)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)CN2C)CC1.

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

The InChIKey is DCIZSESEGWIYRC-MCQXKADTSA-N. The full InChI is InChI=1S/C34H61N3O7/c1-12-15-37-16-13-25(14-17-37)29-24(4)43-32(40)33(5,6)27(38)19-28(34(7,41-11)20-22(2)21-36(29)10)44-31-30(39)26(35(8)9)18-23(3)42-31/h13,22-24,26,28-31,39H,12,14-21H2,1-11H3/t22-,23-,24-,26+,28-,29-,30-,31+,34-/m1/s1.

What are the key properties of (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

(2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 623.88 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,6R,8R,9R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,12,12-hexamethyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 174011003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).