2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate

C48H64NO15P — CID 76658623

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate (PubChem CID 76658623) has the molecular formula C48H64NO15P and a molecular weight of 926.01 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
• PubChem CID: 76658623
• Molecular Formula: C48H64NO15P
• Molecular Weight: 926.01 g/mol
• Exact Mass: 925.40
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2=C(N4CCOCC4)C4CC5C(C)(C)OC(CC=C(C)C(=O)OCCOCCOCCO)(C4=O)C25O3)O1
• InChI: InChI=1S/C48H64NO15P/c1-29(2)10-9-15-46(8)16-14-33-40(61-46)32(12-11-30(3)4)41-36(42(33)63-65(54,55)56)39(51)37-38(49-18-21-57-22-19-49)34-28-35-45(6,7)64-47(43(34)52,48(35,37)62-41)17-13-31(5)44(53)60-27-26-59-25-24-58-23-20-50/h10-11,13-14,16,34-35,50H,9,12,15,17-28H2,1-8H3,(H2,54,55,56)
• InChIKey: KMHFCFBFKICSMN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.01
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate (CID 76658623) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2=C(N4CCOCC4)C4CC5C(C)(C)OC(CC=C(C)C(=O)OCCOCCOCCO)(C4=O)C25O3)O1.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The InChIKey is KMHFCFBFKICSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64NO15P/c1-29(2)10-9-15-46(8)16-14-33-40(61-46)32(12-11-30(3)4)41-36(42(33)63-65(54,55)56)39(51)37-38(49-18-21-57-22-19-49)34-28-35-45(6,7)64-47(43(34)52,48(35,37)62-41)17-13-31(5)44(53)60-27-26-59-25-24-58-23-20-50/h10-11,13-14,16,34-35,50H,9,12,15,17-28H2,1-8H3,(H2,54,55,56).

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate has a molecular weight of 926.01 g/mol, XLogP of 6.15, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate is sourced from PubChem (CID 76658623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).