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

C47H78O19 — CID 125037252

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

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 125037252) has the molecular formula C47H78O19 and a molecular weight of 947.12 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 125037252
• Molecular Formula: C47H78O19
• Molecular Weight: 947.12 g/mol
• Exact Mass: 946.51
• IUPAC Name: (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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)O1
• InChI: InChI=1S/C47H78O19/c1-41(2)26(64-38-33(57)28(52)21(51)18-60-38)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(65-45)42(3,4)66-40-35(59)32(56)30(54)24(17-49)63-40)20(50)15-44(43,6)25(46)14-22(37(41)47)61-39-34(58)31(55)29(53)23(16-48)62-39/h20-40,48-59H,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+,43+,44-,45+,46-,47+/m0/s1
• InChIKey: YDELUYNKSQLCJK-NXCAIFNJSA-N
• XLogP: -1.45
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.12
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	12
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,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 125037252) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is CC(C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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)O1.

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

The InChIKey is YDELUYNKSQLCJK-NXCAIFNJSA-N. The full InChI is InChI=1S/C47H78O19/c1-41(2)26(64-38-33(57)28(52)21(51)18-60-38)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(65-45)42(3,4)66-40-35(59)32(56)30(54)24(17-49)63-40)20(50)15-44(43,6)25(46)14-22(37(41)47)61-39-34(58)31(55)29(53)23(16-48)62-39/h20-40,48-59H,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+,43+,44-,45+,46-,47+/m0/s1.

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

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 947.12 g/mol, XLogP of -1.45, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 125037252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).