5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol

C41H66O13 — CID 163015528

About 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol

5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol (PubChem CID 163015528) has the molecular formula C41H66O13 and a molecular weight of 766.97 g/mol. Its IUPAC name is 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol.

Molecular Properties

• Compound Name: 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol
• PubChem CID: 163015528
• Molecular Formula: C41H66O13
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.45
• IUPAC Name: 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol
• SMILES: CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C6O)CC5C(C)(C)CC24C)C3C1(C)O
• InChI: InChI=1S/C41H66O13/c1-20(2)12-21-16-49-41-18-40(19-50-41)23(33(41)39(21,7)48)8-9-26-37(5)11-10-22(13-27(37)36(3,4)17-38(26,40)6)51-35-32(30(46)28(44)24(14-42)53-35)54-34-31(47)29(45)25(15-43)52-34/h12,21-35,42-48H,8-11,13-19H2,1-7H3
• InChIKey: YQZSIEQEOMZVSW-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
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 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol?

The IUPAC name of 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol (CID 163015528) is 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol.

What is the SMILES notation for 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol?

The canonical SMILES for 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol is CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C6O)CC5C(C)(C)CC24C)C3C1(C)O.

What is the InChIKey of 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol?

The InChIKey is YQZSIEQEOMZVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O13/c1-20(2)12-21-16-49-41-18-40(19-50-41)23(33(41)39(21,7)48)8-9-26-37(5)11-10-22(13-27(37)36(3,4)17-38(26,40)6)51-35-32(30(46)28(44)24(14-42)53-35)54-34-31(47)29(45)25(15-43)52-34/h12,21-35,42-48H,8-11,13-19H2,1-7H3.

What are the key properties of 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol?

5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol has a molecular weight of 766.97 g/mol, XLogP of 2.00, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[16-hydroxy-2,4,4,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol is sourced from PubChem (CID 163015528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).