2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate

C44H59NO8 — CID 72721053

About 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate

2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate (PubChem CID 72721053) has the molecular formula C44H59NO8 and a molecular weight of 729.95 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate
• PubChem CID: 72721053
• Molecular Formula: C44H59NO8
• Molecular Weight: 729.95 g/mol
• Exact Mass: 729.42
• IUPAC Name: 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate
• SMILES: CCN(CC)CCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5OC431)C2=O
• InChI: InChI=1S/C44H59NO8/c1-11-45(12-2)22-23-51-41(50)29(8)20-21-43-40(49)30-24-33-38(48)35-37(47)31(19-17-28(7)15-13-14-26(3)4)36(46)32(18-16-27(5)6)39(35)52-44(33,43)34(25-30)42(9,10)53-43/h14,16-17,20,24,30,34,46-47H,11-13,15,18-19,21-23,25H2,1-10H3/b28-17+,29-20-
• InChIKey: DEBASJZOGRXXOJ-VKKAVKBASA-N
• XLogP: 8.07
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.95
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate?

The IUPAC name of 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate (CID 72721053) is 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate.

What is the SMILES notation for 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate?

The canonical SMILES for 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate is CCN(CC)CCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5OC431)C2=O.

What is the InChIKey of 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate?

The InChIKey is DEBASJZOGRXXOJ-VKKAVKBASA-N. The full InChI is InChI=1S/C44H59NO8/c1-11-45(12-2)22-23-51-41(50)29(8)20-21-43-40(49)30-24-33-38(48)35-37(47)31(19-17-28(7)15-13-14-26(3)4)36(46)32(18-16-27(5)6)39(35)52-44(33,43)34(25-30)42(9,10)53-43/h14,16-17,20,24,30,34,46-47H,11-13,15,18-19,21-23,25H2,1-10H3/b28-17+,29-20-.

What are the key properties of 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate?

2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate has a molecular weight of 729.95 g/mol, XLogP of 8.07, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl (Z)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 72721053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).