N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide

C49H67NO13 — CID 18716250

About N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide

N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide (PubChem CID 18716250) has the molecular formula C49H67NO13 and a molecular weight of 878.07 g/mol. Its IUPAC name is N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide
• PubChem CID: 18716250
• Molecular Formula: C49H67NO13
• Molecular Weight: 878.07 g/mol
• Exact Mass: 877.46
• IUPAC Name: N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide
• SMILES: C=C1CC(CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CC)CC(C)C8=C)OC(CC(O)CNC(=O)C(=O)c8ccccc8)C7OC)OC6C5O2)C4O3)OC1C
• InChI: InChI=1S/C49H67NO13/c1-7-32-17-25(2)27(4)37(57-32)22-38-35(42(55-6)39(59-38)21-31(52)24-50-48(54)41(53)29-11-9-8-10-12-29)20-30(51)19-33-13-14-36-43(58-33)47-46-45(60-36)44-40(61-46)23-49(62-44,63-47)16-15-34-18-26(3)28(5)56-34/h8-12,25,28,31-40,42-47,52H,3-4,7,13-24H2,1-2,5-6H3,(H,50,54)
• InChIKey: CHCSCIXIDXANON-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 166.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.07
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide?

The IUPAC name of N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide (CID 18716250) is N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide.

What is the SMILES notation for N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide?

The canonical SMILES for N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide is C=C1CC(CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CC)CC(C)C8=C)OC(CC(O)CNC(=O)C(=O)c8ccccc8)C7OC)OC6C5O2)C4O3)OC1C.

What is the InChIKey of N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide?

The InChIKey is CHCSCIXIDXANON-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67NO13/c1-7-32-17-25(2)27(4)37(57-32)22-38-35(42(55-6)39(59-38)21-31(52)24-50-48(54)41(53)29-11-9-8-10-12-29)20-30(51)19-33-13-14-36-43(58-33)47-46-45(60-36)44-40(61-46)23-49(62-44,63-47)16-15-34-18-26(3)28(5)56-34/h8-12,25,28,31-40,42-47,52H,3-4,7,13-24H2,1-2,5-6H3,(H,50,54).

What are the key properties of N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide?

N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide has a molecular weight of 878.07 g/mol, XLogP of 5.11, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-3-methoxy-4-[3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-2-oxopropyl]oxolan-2-yl]-2-hydroxypropyl]-2-oxo-2-phenylacetamide is sourced from PubChem (CID 18716250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).