[4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate

C41H66O15 — CID 146159902

About [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate

[4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate (PubChem CID 146159902) has the molecular formula C41H66O15 and a molecular weight of 798.96 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
• PubChem CID: 146159902
• Molecular Formula: C41H66O15
• Molecular Weight: 798.96 g/mol
• Exact Mass: 798.44
• IUPAC Name: [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
• SMILES: CC(=O)OC1C(OC2CC[C@]34C[C@@]35CC[C@]3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)C[C@@]3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2)OCC(O)C1O
• InChI: InChI=1S/C41H66O15/c1-19(43)52-32-28(46)23(45)17-51-35(32)53-20-7-10-40-18-41(40)12-11-37(4)33(39(6)9-8-27(56-39)36(2,3)50)22(44)15-38(37,5)26(41)14-24(21(40)13-20)54-34-31(49)30(48)29(47)25(16-42)55-34/h20-35,42,44-50H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38+,39?,40-,41-/m1/s1
• InChIKey: LVBLYMQWWGLBRE-JMLYJKAVSA-N
• XLogP: 0.66
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.96
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate?

The IUPAC name of [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate (CID 146159902) is [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate.

What is the SMILES notation for [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate?

The canonical SMILES for [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate is CC(=O)OC1C(OC2CC[C@]34C[C@@]35CC[C@]3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)C[C@@]3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2)OCC(O)C1O.

What is the InChIKey of [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate?

The InChIKey is LVBLYMQWWGLBRE-JMLYJKAVSA-N. The full InChI is InChI=1S/C41H66O15/c1-19(43)52-32-28(46)23(45)17-51-35(32)53-20-7-10-40-18-41(40)12-11-37(4)33(39(6)9-8-27(56-39)36(2,3)50)22(44)15-38(37,5)26(41)14-24(21(40)13-20)54-34-31(49)30(48)29(47)25(16-42)55-34/h20-35,42,44-50H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38+,39?,40-,41-/m1/s1.

What are the key properties of [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate?

[4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate has a molecular weight of 798.96 g/mol, XLogP of 0.66, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 146159902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).