(2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol

C56H94O27 — CID 52931467

About (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol

(2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 52931467) has the molecular formula C56H94O27 and a molecular weight of 1199.34 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
• PubChem CID: 52931467
• Molecular Formula: C56H94O27
• Molecular Weight: 1199.34 g/mol
• Exact Mass: 1198.60
• IUPAC Name: (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
• SMILES: CC[C@H]1[C@@H](O[C@]2(C)OC[C@H](C)CC2O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O)[C@H](O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C56H94O27/c1-6-26-31(83-56(5)35(62)13-22(2)19-74-56)15-28-25-8-7-23-14-24(9-11-54(23,3)27(25)10-12-55(26,28)4)75-51-43(70)40(67)45(34(18-59)78-51)79-53-48(47(39(66)33(17-58)77-53)81-50-42(69)37(64)30(61)21-73-50)82-52-44(71)46(38(65)32(16-57)76-52)80-49-41(68)36(63)29(60)20-72-49/h22-53,57-71H,6-21H2,1-5H3/t22-,23+,24+,25-,26+,27+,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+,53+,54+,55-,56+/m1/s1
• InChIKey: IMEUPNIRXNDYTE-BHGDZUKASA-N
• XLogP: -4.06
• TPSA: 414.21 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.34
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol (CID 52931467) is (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol is CC[C@H]1[C@@H](O[C@]2(C)OC[C@H](C)CC2O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O)[C@H](O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol?

The InChIKey is IMEUPNIRXNDYTE-BHGDZUKASA-N. The full InChI is InChI=1S/C56H94O27/c1-6-26-31(83-56(5)35(62)13-22(2)19-74-56)15-28-25-8-7-23-14-24(9-11-54(23,3)27(25)10-12-55(26,28)4)75-51-43(70)40(67)45(34(18-59)78-51)79-53-48(47(39(66)33(17-58)77-53)81-50-42(69)37(64)30(61)21-73-50)82-52-44(71)46(38(65)32(16-57)76-52)80-49-41(68)36(63)29(60)20-72-49/h22-53,57-71H,6-21H2,1-5H3/t22-,23+,24+,25-,26+,27+,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+,53+,54+,55-,56+/m1/s1.

What are the key properties of (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol?

(2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 1199.34 g/mol, XLogP of -4.06, 16 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 52931467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).