[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate

C43H66O7 — CID 91471973

About [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate

[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate (PubChem CID 91471973) has the molecular formula C43H66O7 and a molecular weight of 694.99 g/mol. Its IUPAC name is [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate
• PubChem CID: 91471973
• Molecular Formula: C43H66O7
• Molecular Weight: 694.99 g/mol
• Exact Mass: 694.48
• IUPAC Name: [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(=O)[C@@]12OC(CCC)O[C@@H]1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C
• InChI: InChI=1S/C43H66O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-38(47)48-30-36(46)43-37(49-39(50-43)21-6-2)28-34-33-24-23-31-27-32(44)25-26-41(31,3)40(33)35(45)29-42(34,43)4/h13-14,23,25-26,33-35,37,39-40,45H,5-12,15-22,24,27-30H2,1-4H3/t33?,34?,35?,37-,39?,40?,41?,42?,43-/m1/s1
• InChIKey: IZQXEBOBAGOGRF-FASSJMEDSA-N
• XLogP: 9.31
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.99
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate?

The IUPAC name of [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate (CID 91471973) is [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate.

What is the SMILES notation for [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate?

The canonical SMILES for [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(=O)[C@@]12OC(CCC)O[C@@H]1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C.

What is the InChIKey of [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate?

The InChIKey is IZQXEBOBAGOGRF-FASSJMEDSA-N. The full InChI is InChI=1S/C43H66O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-38(47)48-30-36(46)43-37(49-39(50-43)21-6-2)28-34-33-24-23-31-27-32(44)25-26-41(31,3)40(33)35(45)29-42(34,43)4/h13-14,23,25-26,33-35,37,39-40,45H,5-12,15-22,24,27-30H2,1-4H3/t33?,34?,35?,37-,39?,40?,41?,42?,43-/m1/s1.

What are the key properties of [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate?

[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate has a molecular weight of 694.99 g/mol, XLogP of 9.31, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate is sourced from PubChem (CID 91471973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).