(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C47H80O19 — CID 56951026

About (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56951026) has the molecular formula C47H80O19 and a molecular weight of 949.14 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 56951026
• Molecular Formula: C47H80O19
• Molecular Weight: 949.14 g/mol
• Exact Mass: 948.53
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C47H80O19/c1-20(8-9-27(52)43(4,5)60)29-23(62-40-36(59)33(56)31(54)24(16-48)63-40)15-45(7)26-14-21(50)38-42(2,3)28(10-11-47(38)19-46(26,47)13-12-44(29,45)6)65-41-37(34(57)32(55)25(17-49)64-41)66-39-35(58)30(53)22(51)18-61-39/h20-41,48-60H,8-19H2,1-7H3/t20-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36?,37-,38+,39+,40-,41+,44-,45+,46+,47-/m1/s1
• InChIKey: WWEFRCQDXPOLDS-DHZLEEDXSA-N
• XLogP: -1.61
• TPSA: 318.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.14
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56951026) is (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is WWEFRCQDXPOLDS-DHZLEEDXSA-N. The full InChI is InChI=1S/C47H80O19/c1-20(8-9-27(52)43(4,5)60)29-23(62-40-36(59)33(56)31(54)24(16-48)63-40)15-45(7)26-14-21(50)38-42(2,3)28(10-11-47(38)19-46(26,47)13-12-44(29,45)6)65-41-37(34(57)32(55)25(17-49)64-41)66-39-35(58)30(53)22(51)18-61-39/h20-41,48-60H,8-19H2,1-7H3/t20-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36?,37-,38+,39+,40-,41+,44-,45+,46+,47-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 949.14 g/mol, XLogP of -1.61, 13 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56951026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).