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

C41H56N2O11 — CID 163087564

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

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 163087564) has the molecular formula C41H56N2O11 and a molecular weight of 752.90 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 163087564
• Molecular Formula: C41H56N2O11
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.39
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)CC)[C@@]13[C@@H](OC)CC[C@@]4(COC(=O)c5ccccc5N5C(=O)C[C@H](C)C5=O)CN(CC)[C@@H]1[C@]2(O)[C@@H](OC)[C@H]43
• InChI: InChI=1S/C41H56N2O11/c1-8-30(45)54-32-24-18-25-31(32)39(53-10-3,19-27(24)49-5)41(48)34(51-7)33-38(16-15-28(50-6)40(25,33)37(41)42(9-2)20-38)21-52-36(47)23-13-11-12-14-26(23)43-29(44)17-22(4)35(43)46/h11-14,22,24-25,27-28,31-34,37,48H,8-10,15-21H2,1-7H3/t22-,24+,25+,27-,28-,31+,32-,33+,34-,37-,38-,39+,40-,41+/m0/s1
• InChIKey: ZBCYJHCFJNSGND-NGSPFIJSSA-N
• XLogP: 3.39
• TPSA: 150.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.90
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
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 [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 163087564) is [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)CC)[C@@]13[C@@H](OC)CC[C@@]4(COC(=O)c5ccccc5N5C(=O)C[C@H](C)C5=O)CN(CC)[C@@H]1[C@]2(O)[C@@H](OC)[C@H]43.

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

The InChIKey is ZBCYJHCFJNSGND-NGSPFIJSSA-N. The full InChI is InChI=1S/C41H56N2O11/c1-8-30(45)54-32-24-18-25-31(32)39(53-10-3,19-27(24)49-5)41(48)34(51-7)33-38(16-15-28(50-6)40(25,33)37(41)42(9-2)20-38)21-52-36(47)23-13-11-12-14-26(23)43-29(44)17-22(4)35(43)46/h11-14,22,24-25,27-28,31-34,37,48H,8-10,15-21H2,1-7H3/t22-,24+,25+,27-,28-,31+,32-,33+,34-,37-,38-,39+,40-,41+/m0/s1.

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

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 752.90 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 163087564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).