3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal

C31H56N2O7 — CID 174230136

About 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal

3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal (PubChem CID 174230136) has the molecular formula C31H56N2O7 and a molecular weight of 568.80 g/mol. Its IUPAC name is 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal.

Molecular Properties

• Compound Name: 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal
• PubChem CID: 174230136
• Molecular Formula: C31H56N2O7
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.41
• IUPAC Name: 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal
• SMILES: CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]2C[C@H](N(C)C)C[C@@H](C)O2)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@H]1CCC=O
• InChI: InChI=1S/C31H56N2O7/c1-11-14-33-19-21(2)18-31(7,37-10)28(40-26-17-25(32(8)9)16-22(3)39-26)23(4)27(35)30(5,6)29(36)38-20-24(33)13-12-15-34/h15,21-26,28H,11-14,16-20H2,1-10H3/t21-,22-,23+,24-,25-,26+,28-,31-/m1/s1
• InChIKey: NWGSXVMNMJRRSI-NRBFYNIZSA-N
• XLogP: 4.11
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal?

The IUPAC name of 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal (CID 174230136) is 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal.

What is the SMILES notation for 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal?

The canonical SMILES for 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal is CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]2C[C@H](N(C)C)C[C@@H](C)O2)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@H]1CCC=O.

What is the InChIKey of 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal?

The InChIKey is NWGSXVMNMJRRSI-NRBFYNIZSA-N. The full InChI is InChI=1S/C31H56N2O7/c1-11-14-33-19-21(2)18-31(7,37-10)28(40-26-17-25(32(8)9)16-22(3)39-26)23(4)27(35)30(5,6)29(36)38-20-24(33)13-12-15-34/h15,21-26,28H,11-14,16-20H2,1-10H3/t21-,22-,23+,24-,25-,26+,28-,31-/m1/s1.

What are the key properties of 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal?

3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal has a molecular weight of 568.80 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6R,8R,9R,10R)-9-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-4-propyl-1-oxa-4-azacyclotridec-3-yl]propanal is sourced from PubChem (CID 174230136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).