(2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H60O10 — CID 162951533

About (2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162951533) has the molecular formula C36H60O10 and a molecular weight of 652.87 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162951533
• Molecular Formula: C36H60O10
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.42
• IUPAC Name: (2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]23CO)O1
• InChI: InChI=1S/C36H60O10/c1-30(2)21-7-8-22-32(5)15-19(39)28(33(6)11-9-24(46-33)31(3,4)43)36(32,18-38)14-13-35(22)17-34(21,35)12-10-23(30)45-29-27(42)26(41)25(40)20(16-37)44-29/h19-29,37-43H,7-18H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29-,32-,33-,34+,35-,36-/m0/s1
• InChIKey: SINCDAOITNCHRQ-BVCBVGSISA-N
• XLogP: 2.26
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162951533) is (2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-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,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]23CO)O1.

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

The InChIKey is SINCDAOITNCHRQ-BVCBVGSISA-N. The full InChI is InChI=1S/C36H60O10/c1-30(2)21-7-8-22-32(5)15-19(39)28(33(6)11-9-24(46-33)31(3,4)43)36(32,18-38)14-13-35(22)17-34(21,35)12-10-23(30)45-29-27(42)26(41)25(40)20(16-37)44-29/h19-29,37-43H,7-18H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29-,32-,33-,34+,35-,36-/m0/s1.

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

(2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 652.87 g/mol, XLogP of 2.26, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162951533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).