[20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate

C30H34O14 — CID 75604842

About [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate

[20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate (PubChem CID 75604842) has the molecular formula C30H34O14 and a molecular weight of 618.59 g/mol. Its IUPAC name is [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate.

Molecular Properties

• Compound Name: [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate
• PubChem CID: 75604842
• Molecular Formula: C30H34O14
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.19
• IUPAC Name: [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate
• SMILES: CC(=O)OC1C(O)C23OC4(C)OC2(C2CC(=O)OC(c5ccoc5)C12C)C(O)C1(O)C(O)C2(C)CC1(O4)C31COC(=O)CC21
• InChI: InChI=1S/C30H34O14/c1-12(31)40-20-18(34)30-26-11-39-16(32)7-14(26)23(2)10-27(26)28(37,21(23)35)22(36)29(30,43-25(4,42-27)44-30)15-8-17(33)41-19(24(15,20)3)13-5-6-38-9-13/h5-6,9,14-15,18-22,34-37H,7-8,10-11H2,1-4H3
• InChIKey: UDYRKFWKABPBEK-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 200.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate?

The IUPAC name of [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate (CID 75604842) is [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate.

What is the SMILES notation for [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate?

The canonical SMILES for [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate is CC(=O)OC1C(O)C23OC4(C)OC2(C2CC(=O)OC(c5ccoc5)C12C)C(O)C1(O)C(O)C2(C)CC1(O4)C31COC(=O)CC21.

What is the InChIKey of [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate?

The InChIKey is UDYRKFWKABPBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O14/c1-12(31)40-20-18(34)30-26-11-39-16(32)7-14(26)23(2)10-27(26)28(37,21(23)35)22(36)29(30,43-25(4,42-27)44-30)15-8-17(33)41-19(24(15,20)3)13-5-6-38-9-13/h5-6,9,14-15,18-22,34-37H,7-8,10-11H2,1-4H3.

What are the key properties of [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate?

[20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate has a molecular weight of 618.59 g/mol, XLogP of -0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate is sourced from PubChem (CID 75604842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).