[(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

C38H50N2O10 — CID 125039019

About [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

[(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 125039019) has the molecular formula C38H50N2O10 and a molecular weight of 694.82 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 125039019
• Molecular Formula: C38H50N2O10
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.35
• IUPAC Name: [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)[C@@H]5[C@]5(C[C@H]6OC)OCO[C@@]5([C@@H](OC)[C@@H]23)[C@@H]14
• InChI: InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22-,23+,25+,26-,28+,29+,30-,31-,34-,35+,36-,37-,38-/m0/s1
• InChIKey: KOWWOODYPWDWOJ-WUZACTASSA-N
• XLogP: 3.05
• TPSA: 122.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 125039019) is [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)[C@@H]5[C@]5(C[C@H]6OC)OCO[C@@]5([C@@H](OC)[C@@H]23)[C@@H]14.

What is the InChIKey of [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is KOWWOODYPWDWOJ-WUZACTASSA-N. The full InChI is InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22-,23+,25+,26-,28+,29+,30-,31-,34-,35+,36-,37-,38-/m0/s1.

What are the key properties of [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

[(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 694.82 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 125039019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).