(2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C58H98O27 — CID 52931468

About (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 52931468) has the molecular formula C58H98O27 and a molecular weight of 1227.39 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 52931468
• Molecular Formula: C58H98O27
• Molecular Weight: 1227.39 g/mol
• Exact Mass: 1226.63
• IUPAC Name: (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)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(CO)[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@@H](O)[C@H](O[C@@H]7OC(C)[C@H](O)C(O)[C@@H]7O)C6O)[C@H](O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C58H98O27/c1-7-28-31(85-58(6)15-10-23(2)22-74-58)17-30-27-9-8-25-16-26(11-13-56(25,4)29(27)12-14-57(28,30)5)76-52-45(72)42(69)47(35(21-62)80-52)81-55-50(49(39(66)34(20-61)79-55)83-53-44(71)41(68)37(64)32(18-59)77-53)84-54-46(73)48(38(65)33(19-60)78-54)82-51-43(70)40(67)36(63)24(3)75-51/h23-55,59-73H,7-22H2,1-6H3/t23-,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+,57-,58+/m1/s1
• InChIKey: JHSZDVZYOFZGJV-CKCOFUPGSA-N
• XLogP: -3.28
• TPSA: 414.21 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.39
LogP ≤ 5	-3.28
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,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 52931468) is (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)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(CO)[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@@H](O)[C@H](O[C@@H]7OC(C)[C@H](O)C(O)[C@@H]7O)C6O)[C@H](O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is JHSZDVZYOFZGJV-CKCOFUPGSA-N. The full InChI is InChI=1S/C58H98O27/c1-7-28-31(85-58(6)15-10-23(2)22-74-58)17-30-27-9-8-25-16-26(11-13-56(25,4)29(27)12-14-57(28,30)5)76-52-45(72)42(69)47(35(21-62)80-52)81-55-50(49(39(66)34(20-61)79-55)83-53-44(71)41(68)37(64)32(18-59)77-53)84-54-46(73)48(38(65)33(19-60)78-54)82-51-43(70)40(67)36(63)24(3)75-51/h23-55,59-73H,7-22H2,1-6H3/t23-,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+,57-,58+/m1/s1.

What are the key properties of (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1227.39 g/mol, XLogP of -3.28, 17 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-2-[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 52931468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).