(2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

C34H54O9 — CID 23304298

About (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

(2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol (PubChem CID 23304298) has the molecular formula C34H54O9 and a molecular weight of 606.80 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 23304298
• Molecular Formula: C34H54O9
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.38
• IUPAC Name: (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)(O)[C@H]1O[C@]23OC1CCC2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C5CCC4C1(C)C3O
• InChI: InChI=1S/C34H54O9/c1-28(2)19-9-10-21-31(6)27(38)34-20(8-7-18(42-34)25(43-34)29(3,4)39)30(31,5)13-14-33(21)16-32(19,33)12-11-22(28)41-26-24(37)23(36)17(35)15-40-26/h17-27,35-39H,7-16H2,1-6H3/t17-,18?,19?,20?,21?,22+,23-,24-,25+,26+,27?,30-,31?,32-,33+,34-/m1/s1
• InChIKey: QRUZGQBMCJGMTQ-UEERBTLBSA-N
• XLogP: 2.88
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol (CID 23304298) is (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol is CC(C)(O)[C@H]1O[C@]23OC1CCC2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C5CCC4C1(C)C3O.

What is the InChIKey of (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The InChIKey is QRUZGQBMCJGMTQ-UEERBTLBSA-N. The full InChI is InChI=1S/C34H54O9/c1-28(2)19-9-10-21-31(6)27(38)34-20(8-7-18(42-34)25(43-34)29(3,4)39)30(31,5)13-14-33(21)16-32(19,33)12-11-22(28)41-26-24(37)23(36)17(35)15-40-26/h17-27,35-39H,7-16H2,1-6H3/t17-,18?,19?,20?,21?,22+,23-,24-,25+,26+,27?,30-,31?,32-,33+,34-/m1/s1.

What are the key properties of (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

(2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol has a molecular weight of 606.80 g/mol, XLogP of 2.88, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-2-[[(1R,9S,12R,14S,17R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 23304298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).