[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

C58H92O26 — CID 162948209

About [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate (PubChem CID 162948209) has the molecular formula C58H92O26 and a molecular weight of 1205.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
• PubChem CID: 162948209
• Molecular Formula: C58H92O26
• Molecular Weight: 1205.35 g/mol
• Exact Mass: 1204.59
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
• SMILES: CC(=O)[C@@H](C)CC[C@@]1(C(=O)O[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C=C2C=C[C@@H]3[C@]4(C)CC[C@@H](O[C@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@H]4CC[C@]3(C)[C@]2(C)CC1
• InChI: InChI=1S/C58H92O26/c1-24(25(2)60)11-16-58(53(74)84-51-44(72)41(69)38(66)31(80-51)23-77-52-47(36(64)28(61)21-76-52)83-49-42(70)39(67)35(63)26(3)78-49)18-17-56(7)27(19-58)9-10-33-55(6)14-13-34(54(4,5)32(55)12-15-57(33,56)8)81-48-45(73)46(29(62)22-75-48)82-50-43(71)40(68)37(65)30(20-59)79-50/h9-10,19,24,26,28-52,59,61-73H,11-18,20-23H2,1-8H3/t24-,26-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51+,52+,55+,56+,57-,58-/m0/s1
• InChIKey: PKHMXEJGWQVNJR-MWMUQROOSA-N
• XLogP: -2.56
• TPSA: 409.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.35
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate (CID 162948209) is [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate is CC(=O)[C@@H](C)CC[C@@]1(C(=O)O[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C=C2C=C[C@@H]3[C@]4(C)CC[C@@H](O[C@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@H]4CC[C@]3(C)[C@]2(C)CC1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate?

The InChIKey is PKHMXEJGWQVNJR-MWMUQROOSA-N. The full InChI is InChI=1S/C58H92O26/c1-24(25(2)60)11-16-58(53(74)84-51-44(72)41(69)38(66)31(80-51)23-77-52-47(36(64)28(61)21-76-52)83-49-42(70)39(67)35(63)26(3)78-49)18-17-56(7)27(19-58)9-10-33-55(6)14-13-34(54(4,5)32(55)12-15-57(33,56)8)81-48-45(73)46(29(62)22-75-48)82-50-43(71)40(68)37(65)30(20-59)79-50/h9-10,19,24,26,28-52,59,61-73H,11-18,20-23H2,1-8H3/t24-,26-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51+,52+,55+,56+,57-,58-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate?

[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate has a molecular weight of 1205.35 g/mol, XLogP of -2.56, 16 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aS,4bS,6aS,8R,10aR,10bR)-8-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,4b,7,7,10a-pentamethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate is sourced from PubChem (CID 162948209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).