3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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

C49H78O21 — CID 163016370

About 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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 163016370) has the molecular formula C49H78O21 and a molecular weight of 1003.14 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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: 163016370
• Molecular Formula: C49H78O21
• Molecular Weight: 1003.14 g/mol
• Exact Mass: 1002.50
• IUPAC Name: 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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: CO[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)C[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C49H78O21/c1-21-41(69-46-40(58)43(61-6)42(22(2)65-46)70-45-39(57)37(55)35(53)31(68-45)20-63-44-38(56)36(54)34(52)30(18-50)67-44)29(60-5)17-33(64-21)66-25-9-12-47(3)24(16-25)7-8-28-27(47)10-13-48(4)26(11-14-49(28,48)59)23-15-32(51)62-19-23/h15,21-22,24-31,33-46,50,52-59H,7-14,16-20H2,1-6H3/t21-,22+,24+,25+,26+,27+,28-,29-,30+,31+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49+/m1/s1
• InChIKey: SGNSJSCRNZVJBP-ZFFQCTEUSA-N
• XLogP: -0.71
• TPSA: 300.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.14
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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 163016370) is 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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 CO[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)C[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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 SGNSJSCRNZVJBP-ZFFQCTEUSA-N. The full InChI is InChI=1S/C49H78O21/c1-21-41(69-46-40(58)43(61-6)42(22(2)65-46)70-45-39(57)37(55)35(53)31(68-45)20-63-44-38(56)36(54)34(52)30(18-50)67-44)29(60-5)17-33(64-21)66-25-9-12-47(3)24(16-25)7-8-28-27(47)10-13-48(4)26(11-14-49(28,48)59)23-15-32(51)62-19-23/h15,21-22,24-31,33-46,50,52-59H,7-14,16-20H2,1-6H3/t21-,22+,24+,25+,26+,27+,28-,29-,30+,31+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49+/m1/s1.

What are the key properties of 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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 1003.14 g/mol, XLogP of -0.71, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-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 163016370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).