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

C45H67N3O10 — CID 174230129

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

[(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 174230129) has the molecular formula C45H67N3O10 and a molecular weight of 810.04 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 174230129
• Molecular Formula: C45H67N3O10
• Molecular Weight: 810.04 g/mol
• Exact Mass: 809.48
• IUPAC Name: [(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate
• SMILES: CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@H]1CCCOC(=O)Nc1ccccc1
• InChI: InChI=1S/C45H67N3O10/c1-11-24-48-28-30(2)27-45(7,53-10)39(58-41-37(36(47(8)9)26-31(3)56-41)57-40(50)33-19-14-12-15-20-33)32(4)38(49)44(5,6)42(51)55-29-35(48)23-18-25-54-43(52)46-34-21-16-13-17-22-34/h12-17,19-22,30-32,35-37,39,41H,11,18,23-29H2,1-10H3,(H,46,52)/t30-,31-,32+,35-,36-,37-,39-,41-,45-/m1/s1
• InChIKey: MCESOVQNRSICMW-YIXPKYKISA-N
• XLogP: 6.99
• TPSA: 142.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.04
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 174230129) is [(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate.

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

The canonical SMILES for [(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate is CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@H]1CCCOC(=O)Nc1ccccc1.

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

The InChIKey is MCESOVQNRSICMW-YIXPKYKISA-N. The full InChI is InChI=1S/C45H67N3O10/c1-11-24-48-28-30(2)27-45(7,53-10)39(58-41-37(36(47(8)9)26-31(3)56-41)57-40(50)33-19-14-12-15-20-33)32(4)38(49)44(5,6)42(51)55-29-35(48)23-18-25-54-43(52)46-34-21-16-13-17-22-34/h12-17,19-22,30-32,35-37,39,41H,11,18,23-29H2,1-10H3,(H,46,52)/t30-,31-,32+,35-,36-,37-,39-,41-,45-/m1/s1.

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

[(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 810.04 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-[3-(phenylcarbamoyloxy)propyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 174230129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).