[(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate

C48H78O18 — CID 45033584

About [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate

[(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate (PubChem CID 45033584) has the molecular formula C48H78O18 and a molecular weight of 943.13 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
• PubChem CID: 45033584
• Molecular Formula: C48H78O18
• Molecular Weight: 943.13 g/mol
• Exact Mass: 942.52
• IUPAC Name: [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H](C6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C4C2(C)C)OC[C@H]1O
• InChI: InChI=1S/C48H78O18/c1-21-30(53)32(55)34(57)40(61-21)65-36-35(62-22(2)49)25(52)19-60-41(36)64-28-11-13-48-20-47(48)15-14-44(7)37(46(9)12-10-29(66-46)43(5,6)58)23(50)17-45(44,8)27(47)16-26(38(48)42(28,3)4)63-39-33(56)31(54)24(51)18-59-39/h21,23-41,50-58H,10-20H2,1-9H3/t21-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34+,35-,36+,37-,38?,39+,40-,41-,44+,45-,46?,47-,48+/m0/s1
• InChIKey: MWBRLLYGDSLFHT-GQHBWTJZSA-N
• XLogP: 0.79
• TPSA: 272.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.13
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate (CID 45033584) is [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate?

The canonical SMILES for [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H](C6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C4C2(C)C)OC[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate?

The InChIKey is MWBRLLYGDSLFHT-GQHBWTJZSA-N. The full InChI is InChI=1S/C48H78O18/c1-21-30(53)32(55)34(57)40(61-21)65-36-35(62-22(2)49)25(52)19-60-41(36)64-28-11-13-48-20-47(48)15-14-44(7)37(46(9)12-10-29(66-46)43(5,6)58)23(50)17-45(44,8)27(47)16-26(38(48)42(28,3)4)63-39-33(56)31(54)24(51)18-59-39/h21,23-41,50-58H,10-20H2,1-9H3/t21-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34+,35-,36+,37-,38?,39+,40-,41-,44+,45-,46?,47-,48+/m0/s1.

What are the key properties of [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate?

[(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate has a molecular weight of 943.13 g/mol, XLogP of 0.79, 9 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-5-hydroxy-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 45033584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).