2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol

C40H64O14 — CID 73008515

About 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol

2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 73008515) has the molecular formula C40H64O14 and a molecular weight of 768.94 g/mol. Its IUPAC name is 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
• PubChem CID: 73008515
• Molecular Formula: C40H64O14
• Molecular Weight: 768.94 g/mol
• Exact Mass: 768.43
• IUPAC Name: 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
• SMILES: CC1CC2OC3(OC2C(C)(C)O)C(O)C2(C)C4CCC5C(C)(C)C(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)CCC56CC46CC(O)C2(C)C13
• InChI: InChI=1S/C40H64O14/c1-17-12-20-30(35(4,5)48)54-40(53-20)29(17)37(7)23(43)13-39-16-38(39)11-10-24(34(2,3)21(38)8-9-22(39)36(37,6)33(40)47)51-32-27(46)28(19(42)15-50-32)52-31-26(45)25(44)18(41)14-49-31/h17-33,41-48H,8-16H2,1-7H3
• InChIKey: PNTWYWKENZSIGV-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.94
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol?

The IUPAC name of 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol (CID 73008515) is 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol is CC1CC2OC3(OC2C(C)(C)O)C(O)C2(C)C4CCC5C(C)(C)C(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)CCC56CC46CC(O)C2(C)C13.

What is the InChIKey of 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol?

The InChIKey is PNTWYWKENZSIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O14/c1-17-12-20-30(35(4,5)48)54-40(53-20)29(17)37(7)23(43)13-39-16-38(39)11-10-24(34(2,3)21(38)8-9-22(39)36(37,6)33(40)47)51-32-27(46)28(19(42)15-50-32)52-31-26(45)25(44)18(41)14-49-31/h17-33,41-48H,8-16H2,1-7H3.

What are the key properties of 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol?

2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 768.94 g/mol, XLogP of 0.56, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 73008515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).