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

C33H59N3O8 — CID 167098154

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

N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide (PubChem CID 167098154) has the molecular formula C33H59N3O8 and a molecular weight of 625.85 g/mol. Its IUPAC name is N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide
• PubChem CID: 167098154
• Molecular Formula: C33H59N3O8
• Molecular Weight: 625.85 g/mol
• Exact Mass: 625.43
• IUPAC Name: N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide
• SMILES: CO[C@]1(C)CCCN(C)[C@@H](C2(CCN(C)C(C)=O)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C33H59N3O8/c1-21-19-24(34(7)8)26(38)29(43-21)44-28-22(2)27(39)31(4,5)30(40)42-20-25(36(10)17-12-13-32(28,6)41-11)33(14-15-33)16-18-35(9)23(3)37/h21-22,24-26,28-29,38H,12-20H2,1-11H3/t21-,22+,24+,25-,26-,28-,29+,32-/m1/s1
• InChIKey: GSCMORFMWBZSCH-QJCODYPNSA-N
• XLogP: 2.72
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.85
LogP ≤ 5	2.72
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 N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide?

The IUPAC name of N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide (CID 167098154) is N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide.

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

The canonical SMILES for N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide is CO[C@]1(C)CCCN(C)[C@@H](C2(CCN(C)C(C)=O)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

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

The InChIKey is GSCMORFMWBZSCH-QJCODYPNSA-N. The full InChI is InChI=1S/C33H59N3O8/c1-21-19-24(34(7)8)26(38)29(43-21)44-28-22(2)27(39)31(4,5)30(40)42-20-25(36(10)17-12-13-32(28,6)41-11)33(14-15-33)16-18-35(9)23(3)37/h21-22,24-26,28-29,38H,12-20H2,1-11H3/t21-,22+,24+,25-,26-,28-,29+,32-/m1/s1.

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

N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide has a molecular weight of 625.85 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(3S,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]cyclopropyl]ethyl]-N-methylacetamide is sourced from PubChem (CID 167098154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).