(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C45H74O17 — CID 163078200

About (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163078200) has the molecular formula C45H74O17 and a molecular weight of 887.07 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 163078200
• Molecular Formula: C45H74O17
• Molecular Weight: 887.07 g/mol
• Exact Mass: 886.49
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=C[C@H]1O[C@H]2C[C@@H]3[C@H]4CC[C@@H]5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@H](C)[C@@H]1O
• InChI: InChI=1S/C45H74O17/c1-18(2)13-27-31(48)19(3)30-26(58-27)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,30)6)57-42-39(36(53)33(50)28(16-46)59-42)62-43-40(37(54)34(51)29(17-47)60-43)61-41-38(55)35(52)32(49)20(4)56-41/h13,19-43,46-55H,7-12,14-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44+,45-/m0/s1
• InChIKey: AJNYRTVTKHEZMG-PPBDGYEXSA-N
• XLogP: -0.15
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.07
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 163078200) is (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC(C)=C[C@H]1O[C@H]2C[C@@H]3[C@H]4CC[C@@H]5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@H](C)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is AJNYRTVTKHEZMG-PPBDGYEXSA-N. The full InChI is InChI=1S/C45H74O17/c1-18(2)13-27-31(48)19(3)30-26(58-27)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,30)6)57-42-39(36(53)33(50)28(16-46)59-42)62-43-40(37(54)34(51)29(17-47)60-43)61-41-38(55)35(52)32(49)20(4)56-41/h13,19-43,46-55H,7-12,14-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44+,45-/m0/s1.

What are the key properties of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 887.07 g/mol, XLogP of -0.15, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,7S,8S,9R,10S,13R,14R,17R,19R)-7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163078200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).