2-[[(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-enoyl]amino]acetic acid

C40H49NO9 — CID 72720739

About 2-[[(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-enoyl]amino]acetic acid

2-[[(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-enoyl]amino]acetic acid (PubChem CID 72720739) has the molecular formula C40H49NO9 and a molecular weight of 687.83 g/mol. Its IUPAC name is 2-[[(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-enoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(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-enoyl]amino]acetic acid
• PubChem CID: 72720739
• Molecular Formula: C40H49NO9
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.34
• IUPAC Name: 2-[[(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-enoyl]amino]acetic acid
• SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=CC3CC4C(C)(C)OC(C/C=C(/C)C(=O)NCC(=O)O)(C3=O)C14O2
• InChI: InChI=1S/C40H49NO9/c1-21(2)10-9-11-23(5)13-15-26-32(44)27(14-12-22(3)4)35-31(33(26)45)34(46)28-18-25-19-29-38(7,8)50-39(36(25)47,40(28,29)49-35)17-16-24(6)37(48)41-20-30(42)43/h10,12-13,16,18,25,29,44-45H,9,11,14-15,17,19-20H2,1-8H3,(H,41,48)(H,42,43)/b23-13+,24-16-
• InChIKey: NETSZCYQQNJCME-HEEAUFFFSA-N
• XLogP: 6.39
• TPSA: 159.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(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-enoyl]amino]acetic acid?

The IUPAC name of 2-[[(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-enoyl]amino]acetic acid (CID 72720739) is 2-[[(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-enoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(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-enoyl]amino]acetic acid?

The canonical SMILES for 2-[[(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-enoyl]amino]acetic acid is CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=CC3CC4C(C)(C)OC(C/C=C(/C)C(=O)NCC(=O)O)(C3=O)C14O2.

What is the InChIKey of 2-[[(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-enoyl]amino]acetic acid?

The InChIKey is NETSZCYQQNJCME-HEEAUFFFSA-N. The full InChI is InChI=1S/C40H49NO9/c1-21(2)10-9-11-23(5)13-15-26-32(44)27(14-12-22(3)4)35-31(33(26)45)34(46)28-18-25-19-29-38(7,8)50-39(36(25)47,40(28,29)49-35)17-16-24(6)37(48)41-20-30(42)43/h10,12-13,16,18,25,29,44-45H,9,11,14-15,17,19-20H2,1-8H3,(H,41,48)(H,42,43)/b23-13+,24-16-.

What are the key properties of 2-[[(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-enoyl]amino]acetic acid?

2-[[(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-enoyl]amino]acetic acid has a molecular weight of 687.83 g/mol, XLogP of 6.39, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(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-enoyl]amino]acetic acid is sourced from PubChem (CID 72720739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).