[6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate

C32H38O10 — CID 163115059

About [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate

[6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate (PubChem CID 163115059) has the molecular formula C32H38O10 and a molecular weight of 582.65 g/mol. Its IUPAC name is [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate
• PubChem CID: 163115059
• Molecular Formula: C32H38O10
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.25
• IUPAC Name: [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1C2(C)CC3(O)C(C)(C4=C(C(=O)C13O)C1=CC(=O)OC(c3ccoc3)C1(C)CC4)C2CC(=O)OC
• InChI: InChI=1S/C32H38O10/c1-7-16(2)26(36)42-27-29(4)15-31(37)30(5,20(29)13-21(33)39-6)18-8-10-28(3)19(23(18)24(35)32(27,31)38)12-22(34)41-25(28)17-9-11-40-14-17/h9,11-12,14,16,20,25,27,37-38H,7-8,10,13,15H2,1-6H3
• InChIKey: WSQSOGNODXZXOQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate?

The IUPAC name of [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate (CID 163115059) is [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate.

What is the SMILES notation for [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate?

The canonical SMILES for [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C2(C)CC3(O)C(C)(C4=C(C(=O)C13O)C1=CC(=O)OC(c3ccoc3)C1(C)CC4)C2CC(=O)OC.

What is the InChIKey of [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate?

The InChIKey is WSQSOGNODXZXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O10/c1-7-16(2)26(36)42-27-29(4)15-31(37)30(5,20(29)13-21(33)39-6)18-8-10-28(3)19(23(18)24(35)32(27,31)38)12-22(34)41-25(28)17-9-11-40-14-17/h9,11-12,14,16,20,25,27,37-38H,7-8,10,13,15H2,1-6H3.

What are the key properties of [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate?

[6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate has a molecular weight of 582.65 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate is sourced from PubChem (CID 163115059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).