[2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate

C37H56O10 — CID 85320078

About [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate

[2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate (PubChem CID 85320078) has the molecular formula C37H56O10 and a molecular weight of 660.85 g/mol. Its IUPAC name is [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate.

Molecular Properties

• Compound Name: [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate
• PubChem CID: 85320078
• Molecular Formula: C37H56O10
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.39
• IUPAC Name: [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate
• SMILES: C=C(C)C1OC23OC1CC(C)C2C1(C)C(OC(C)=O)CC24CC25CCC(OC2OCC(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O
• InChI: InChI=1S/C37H56O10/c1-17(2)28-21-13-18(3)29-34(8)25(44-19(4)38)14-36-16-35(36)12-11-24(45-30-27(41)26(40)20(39)15-43-30)32(5,6)22(35)9-10-23(36)33(34,7)31(42)37(29,46-21)47-28/h18,20-31,39-42H,1,9-16H2,2-8H3
• InChIKey: WUUHXBURWLJGRL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 144.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate?

The IUPAC name of [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate (CID 85320078) is [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate.

What is the SMILES notation for [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate?

The canonical SMILES for [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate is C=C(C)C1OC23OC1CC(C)C2C1(C)C(OC(C)=O)CC24CC25CCC(OC2OCC(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O.

What is the InChIKey of [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate?

The InChIKey is WUUHXBURWLJGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O10/c1-17(2)28-21-13-18(3)29-34(8)25(44-19(4)38)14-36-16-35(36)12-11-24(45-30-27(41)26(40)20(39)15-43-30)32(5,6)22(35)9-10-23(36)33(34,7)31(42)37(29,46-21)47-28/h18,20-31,39-42H,1,9-16H2,2-8H3.

What are the key properties of [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate?

[2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate has a molecular weight of 660.85 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate is sourced from PubChem (CID 85320078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).