[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

C45H76O19 — CID 162854944

About [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate (PubChem CID 162854944) has the molecular formula C45H76O19 and a molecular weight of 921.08 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• PubChem CID: 162854944
• Molecular Formula: C45H76O19
• Molecular Weight: 921.08 g/mol
• Exact Mass: 920.50
• IUPAC Name: [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• SMILES: CC[C@H]1[C@@H](OC(=O)CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C45H76O19/c1-5-24-27(60-31(49)9-6-20(2)19-58-41-38(56)35(53)32(50)28(16-46)61-41)15-26-23-8-7-21-14-22(10-12-44(21,3)25(23)11-13-45(24,26)4)59-43-40(37(55)34(52)30(18-48)63-43)64-42-39(57)36(54)33(51)29(17-47)62-42/h20-30,32-43,46-48,50-57H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45-/m1/s1
• InChIKey: VQHQHKUEMHCKCV-HYKUEFTFSA-N
• XLogP: -1.18
• TPSA: 304.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.08
LogP ≤ 5	-1.18
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 [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate?

The IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate (CID 162854944) is [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate.

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

The canonical SMILES for [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate is CC[C@H]1[C@@H](OC(=O)CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is VQHQHKUEMHCKCV-HYKUEFTFSA-N. The full InChI is InChI=1S/C45H76O19/c1-5-24-27(60-31(49)9-6-20(2)19-58-41-38(56)35(53)32(50)28(16-46)61-41)15-26-23-8-7-21-14-22(10-12-44(21,3)25(23)11-13-45(24,26)4)59-43-40(37(55)34(52)30(18-48)63-43)64-42-39(57)36(54)33(51)29(17-47)62-42/h20-30,32-43,46-48,50-57H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45-/m1/s1.

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

[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate has a molecular weight of 921.08 g/mol, XLogP of -1.18, 15 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate is sourced from PubChem (CID 162854944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).