3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C47H74O19 — CID 162975514

About 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 162975514) has the molecular formula C47H74O19 and a molecular weight of 943.09 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 162975514
• Molecular Formula: C47H74O19
• Molecular Weight: 943.09 g/mol
• Exact Mass: 942.48
• IUPAC Name: 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@@]3(C)[C@H](C5=CC(=O)OC5)[C@@H](O)C[C@@]43O)C2)C[C@@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C47H74O19/c1-20-41(64-35-15-29(50)42(21(2)60-35)65-36-16-30(51)43(22(3)61-36)66-44-40(56)39(55)38(54)32(18-48)63-44)28(49)14-34(59-20)62-25-8-10-45(4)24(13-25)6-7-27-26(45)9-11-46(5)37(23-12-33(53)58-19-23)31(52)17-47(27,46)57/h12,20-22,24-32,34-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24+,25+,26-,27-,28-,29-,30-,31+,32+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,44-,45-,46+,47-/m1/s1
• InChIKey: GUXZNBKFWVYHTD-PQMGXNDXSA-N
• XLogP: 0.04
• TPSA: 282.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.09
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	9
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 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 162975514) is 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@@]3(C)[C@H](C5=CC(=O)OC5)[C@@H](O)C[C@@]43O)C2)C[C@@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)O2)[C@@H](C)O1.

What is the InChIKey of 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is GUXZNBKFWVYHTD-PQMGXNDXSA-N. The full InChI is InChI=1S/C47H74O19/c1-20-41(64-35-15-29(50)42(21(2)60-35)65-36-16-30(51)43(22(3)61-36)66-44-40(56)39(55)38(54)32(18-48)63-44)28(49)14-34(59-20)62-25-8-10-45(4)24(13-25)6-7-27-26(45)9-11-46(5)37(23-12-33(53)58-19-23)31(52)17-47(27,46)57/h12,20-22,24-32,34-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24+,25+,26-,27-,28-,29-,30-,31+,32+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,44-,45-,46+,47-/m1/s1.

What are the key properties of 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 943.09 g/mol, XLogP of 0.04, 10 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,9R,10R,13S,14R,16S,17S)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 162975514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).