[(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C38H50N2O11 — CID 44891378

About [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

[(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 44891378) has the molecular formula C38H50N2O11 and a molecular weight of 710.82 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• PubChem CID: 44891378
• Molecular Formula: C38H50N2O11
• Molecular Weight: 710.82 g/mol
• Exact Mass: 710.34
• IUPAC Name: [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@H]13)[C@@H](OC)[C@@H]42
• InChI: InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19?,22-,23-,25+,26?,28-,29+,30-,31+,34-,35+,36-,37?,38+/m1/s1
• InChIKey: IPWQJEONCUFCOR-AHSSVONTSA-N
• XLogP: 1.95
• TPSA: 161.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.82
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 44891378) is [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@H]13)[C@@H](OC)[C@@H]42.

What is the InChIKey of [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The InChIKey is IPWQJEONCUFCOR-AHSSVONTSA-N. The full InChI is InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19?,22-,23-,25+,26?,28-,29+,30-,31+,34-,35+,36-,37?,38+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

[(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 710.82 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 44891378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).