[2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C44H70O13 — CID 163095642

About [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 163095642) has the molecular formula C44H70O13 and a molecular weight of 807.03 g/mol. Its IUPAC name is [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 163095642
• Molecular Formula: C44H70O13
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.48
• IUPAC Name: [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)OC1C(OC2C(O)C(C)OC(OC3CCC4(C)C(CCC5(C)C4C=CC46OCC7(CCC(C)(C)CC74)C(O)CC56C)C3(C)C)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C44H70O13/c1-22-30(48)34(57-37-35(54-23(2)46)32(50)31(49)24(20-45)55-37)33(51)36(53-22)56-29-12-13-40(7)25(39(29,5)6)10-14-41(8)26(40)11-15-44-27-18-38(3,4)16-17-43(27,21-52-44)28(47)19-42(41,44)9/h11,15,22,24-37,45,47-51H,10,12-14,16-21H2,1-9H3
• InChIKey: PNPVMENEJDLJTJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 163095642) is [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(OC2C(O)C(C)OC(OC3CCC4(C)C(CCC5(C)C4C=CC46OCC7(CCC(C)(C)CC74)C(O)CC56C)C3(C)C)C2O)OC(CO)C(O)C1O.

What is the InChIKey of [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is PNPVMENEJDLJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O13/c1-22-30(48)34(57-37-35(54-23(2)46)32(50)31(49)24(20-45)55-37)33(51)36(53-22)56-29-12-13-40(7)25(39(29,5)6)10-14-41(8)26(40)11-15-44-27-18-38(3,4)16-17-43(27,21-52-44)28(47)19-42(41,44)9/h11,15,22,24-37,45,47-51H,10,12-14,16-21H2,1-9H3.

What are the key properties of [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

[2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 807.03 g/mol, XLogP of 3.38, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl)oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 163095642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).