(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C47H76O19 — CID 162854726

About (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162854726) has the molecular formula C47H76O19 and a molecular weight of 945.11 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162854726
• Molecular Formula: C47H76O19
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.50
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[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](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O[C@@]2(O)[C@@H]1OC(C)(C)[C@H]2O
• InChI: InChI=1S/C47H76O19/c1-19-27-21(65-47(58)36(19)66-42(4,5)40(47)57)14-44(7)25-9-8-24-41(2,3)26(10-11-45(24)18-46(25,45)13-12-43(27,44)6)62-38-34(28(51)20(50)17-59-38)64-39-35(32(55)30(53)23(16-49)61-39)63-37-33(56)31(54)29(52)22(15-48)60-37/h19-40,48-58H,8-18H2,1-7H3/t19-,20+,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: YQQMPCJNRQWRRJ-PTTXBCMQSA-N
• XLogP: -1.23
• TPSA: 296.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	11
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 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162854726) is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[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](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O[C@@]2(O)[C@@H]1OC(C)(C)[C@H]2O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YQQMPCJNRQWRRJ-PTTXBCMQSA-N. The full InChI is InChI=1S/C47H76O19/c1-19-27-21(65-47(58)36(19)66-42(4,5)40(47)57)14-44(7)25-9-8-24-41(2,3)26(10-11-45(24)18-46(25,45)13-12-43(27,44)6)62-38-34(28(51)20(50)17-59-38)64-39-35(32(55)30(53)23(16-49)61-39)63-37-33(56)31(54)29(52)22(15-48)60-37/h19-40,48-58H,8-18H2,1-7H3/t19-,20+,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 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 945.11 g/mol, XLogP of -1.23, 8 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162854726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).