[15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate

C34H42O11 — CID 162938408

About [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate

[15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate (PubChem CID 162938408) has the molecular formula C34H42O11 and a molecular weight of 626.70 g/mol. Its IUPAC name is [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate.

Molecular Properties

• Compound Name: [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate
• PubChem CID: 162938408
• Molecular Formula: C34H42O11
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.27
• IUPAC Name: [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate
• SMILES: C=C1C2C(OC=O)C(OC(=O)C(O)C(C)CC)C3(C)C(c4ccoc4)CC(=O)C13OC1CC(=O)CC3(C)COC(=O)CC3C12C
• InChI: InChI=1S/C34H42O11/c1-7-17(2)27(39)30(40)44-29-28(43-16-35)26-18(3)34(23(37)11-21(33(29,34)6)19-8-9-41-14-19)45-24-10-20(36)13-31(4)15-42-25(38)12-22(31)32(24,26)5/h8-9,14,16-17,21-22,24,26-29,39H,3,7,10-13,15H2,1-2,4-6H3
• InChIKey: VKQFMPJCEQUVDZ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 155.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate?

The IUPAC name of [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate (CID 162938408) is [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate.

What is the SMILES notation for [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate?

The canonical SMILES for [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate is C=C1C2C(OC=O)C(OC(=O)C(O)C(C)CC)C3(C)C(c4ccoc4)CC(=O)C13OC1CC(=O)CC3(C)COC(=O)CC3C12C.

What is the InChIKey of [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate?

The InChIKey is VKQFMPJCEQUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O11/c1-7-17(2)27(39)30(40)44-29-28(43-16-35)26-18(3)34(23(37)11-21(33(29,34)6)19-8-9-41-14-19)45-24-10-20(36)13-31(4)15-42-25(38)12-22(31)32(24,26)5/h8-9,14,16-17,21-22,24,26-29,39H,3,7,10-13,15H2,1-2,4-6H3.

What are the key properties of [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate?

[15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate has a molecular weight of 626.70 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 162938408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).