[15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate

C32H40O11 — CID 162864966

About [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate

[15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate (PubChem CID 162864966) has the molecular formula C32H40O11 and a molecular weight of 600.66 g/mol. Its IUPAC name is [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate.

Molecular Properties

• Compound Name: [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate
• PubChem CID: 162864966
• Molecular Formula: C32H40O11
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.26
• IUPAC Name: [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate
• SMILES: C=C1C2C(OC3CC(=O)C4C(=O)OC(C)(CO)C4C32C)C(OC(=O)C(O)C(C)CC)C2(C)C(c3ccoc3)CC(=O)C12O
• InChI: InChI=1S/C32H40O11/c1-7-14(2)23(36)28(38)42-26-24-22(15(3)32(39)19(35)10-17(31(26,32)6)16-8-9-40-12-16)30(5)20(41-24)11-18(34)21-25(30)29(4,13-33)43-27(21)37/h8-9,12,14,17,20-26,33,36,39H,3,7,10-11,13H2,1-2,4-6H3
• InChIKey: PBAPKLJHNDYSMT-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate?

The IUPAC name of [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate (CID 162864966) is [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate.

What is the SMILES notation for [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate?

The canonical SMILES for [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate is C=C1C2C(OC3CC(=O)C4C(=O)OC(C)(CO)C4C32C)C(OC(=O)C(O)C(C)CC)C2(C)C(c3ccoc3)CC(=O)C12O.

What is the InChIKey of [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate?

The InChIKey is PBAPKLJHNDYSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O11/c1-7-14(2)23(36)28(38)42-26-24-22(15(3)32(39)19(35)10-17(31(26,32)6)16-8-9-40-12-16)30(5)20(41-24)11-18(34)21-25(30)29(4,13-33)43-27(21)37/h8-9,12,14,17,20-26,33,36,39H,3,7,10-11,13H2,1-2,4-6H3.

What are the key properties of [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate?

[15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate has a molecular weight of 600.66 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 162864966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).