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

C33H61N3O7 — CID 164785468

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

(2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 164785468) has the molecular formula C33H61N3O7 and a molecular weight of 611.87 g/mol. Its IUPAC name is (2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 164785468
• Molecular Formula: C33H61N3O7
• Molecular Weight: 611.87 g/mol
• Exact Mass: 611.45
• IUPAC Name: (2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCCN1CC([C@@H]2[C@@H](C)OC(=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)CN2C)C1
• InChI: InChI=1S/C33H61N3O7/c1-13-14-36-18-24(19-36)26-23(5)42-31(39)32(6,7)28(38)22(4)29(33(8,40-12)16-20(2)17-35(26)11)43-30-27(37)25(34(9)10)15-21(3)41-30/h20-27,29-30,37H,13-19H2,1-12H3/t20-,21-,22+,23-,25+,26+,27-,29-,30+,33-/m1/s1
• InChIKey: XPANSTZNLVNYOI-RHFMTDCESA-N
• XLogP: 3.05
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.87
LogP ≤ 5	3.05
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 (2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione (CID 164785468) is (2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for (2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione is CCCN1CC([C@@H]2[C@@H](C)OC(=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)CN2C)C1.

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

The InChIKey is XPANSTZNLVNYOI-RHFMTDCESA-N. The full InChI is InChI=1S/C33H61N3O7/c1-13-14-36-18-24(19-36)26-23(5)42-31(39)32(6,7)28(38)22(4)29(33(8,40-12)16-20(2)17-35(26)11)43-30-27(37)25(34(9)10)15-21(3)41-30/h20-27,29-30,37H,13-19H2,1-12H3/t20-,21-,22+,23-,25+,26+,27-,29-,30+,33-/m1/s1.

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

(2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 611.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 164785468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).