[3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate

C43H72O14 — CID 163068409

About [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate

[3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate (PubChem CID 163068409) has the molecular formula C43H72O14 and a molecular weight of 813.03 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate
• PubChem CID: 163068409
• Molecular Formula: C43H72O14
• Molecular Weight: 813.03 g/mol
• Exact Mass: 812.49
• IUPAC Name: [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate
• SMILES: CC(=O)OC1C(O)COC(OC2CCC3(C)C(C(OC4OCC(O)C(O)C4O)CC4C5(C)CC(O)C(C6(C)CCC(C(C)(C)O)O6)C5(C)CCC43C)C2(C)C)C1O
• InChI: InChI=1S/C43H72O14/c1-21(44)54-32-24(47)20-53-36(31(32)50)56-27-11-13-40(7)34(37(27,2)3)25(55-35-30(49)29(48)23(46)19-52-35)17-26-39(40,6)15-16-41(8)33(22(45)18-42(26,41)9)43(10)14-12-28(57-43)38(4,5)51/h22-36,45-51H,11-20H2,1-10H3
• InChIKey: QJFYXDAOZCMPSE-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.03
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	7
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 [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate?

The IUPAC name of [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate (CID 163068409) is [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate.

What is the SMILES notation for [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate?

The canonical SMILES for [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate is CC(=O)OC1C(O)COC(OC2CCC3(C)C(C(OC4OCC(O)C(O)C4O)CC4C5(C)CC(O)C(C6(C)CCC(C(C)(C)O)O6)C5(C)CCC43C)C2(C)C)C1O.

What is the InChIKey of [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate?

The InChIKey is QJFYXDAOZCMPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72O14/c1-21(44)54-32-24(47)20-53-36(31(32)50)56-27-11-13-40(7)34(37(27,2)3)25(55-35-30(49)29(48)23(46)19-52-35)17-26-39(40,6)15-16-41(8)33(22(45)18-42(26,41)9)43(10)14-12-28(57-43)38(4,5)51/h22-36,45-51H,11-20H2,1-10H3.

What are the key properties of [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate?

[3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate has a molecular weight of 813.03 g/mol, XLogP of 2.57, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate is sourced from PubChem (CID 163068409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).