(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol

C37H60O13 — CID 124903084

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol (PubChem CID 124903084) has the molecular formula C37H60O13 and a molecular weight of 712.87 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 124903084
• Molecular Formula: C37H60O13
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.40
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol
• SMILES: C[C@@H]1C[C@@H]2[C@H](C[C@]3(C)[C@@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]56C[C@]46CC[C@]23C)O[C@@H]1O
• InChI: InChI=1S/C37H60O13/c1-16-10-17-20(47-30(16)45)12-35(5)29-19(48-32-28(44)26(42)25(41)21(13-38)49-32)11-22-33(2,3)23(50-31-27(43)24(40)18(39)14-46-31)6-7-36(22)15-37(29,36)9-8-34(17,35)4/h16-32,38-45H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28-,29+,30+,31+,32-,34-,35-,36+,37-/m1/s1
• InChIKey: OYWPKVSPANSZFQ-SKUPFTDDSA-N
• XLogP: 0.40
• TPSA: 207.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol (CID 124903084) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol is C[C@@H]1C[C@@H]2[C@H](C[C@]3(C)[C@@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]56C[C@]46CC[C@]23C)O[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol?

The InChIKey is OYWPKVSPANSZFQ-SKUPFTDDSA-N. The full InChI is InChI=1S/C37H60O13/c1-16-10-17-20(47-30(16)45)12-35(5)29-19(48-32-28(44)26(42)25(41)21(13-38)49-32)11-22-33(2,3)23(50-31-27(43)24(40)18(39)14-46-31)6-7-36(22)15-37(29,36)9-8-34(17,35)4/h16-32,38-45H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28-,29+,30+,31+,32-,34-,35-,36+,37-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol has a molecular weight of 712.87 g/mol, XLogP of 0.40, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 124903084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).