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

C48H82O20 — CID 177471938

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

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 177471938) has the molecular formula C48H82O20 and a molecular weight of 979.16 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 177471938
• Molecular Formula: C48H82O20
• Molecular Weight: 979.16 g/mol
• Exact Mass: 978.54
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5[C@H](O)[C@@H](O)[C@]5(C)[C@@H]([C@@H](C)O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H82O20/c1-20(50)26-13-15-48(57)27-11-10-24-16-25(12-14-46(24,5)33(27)35(52)43(56)47(26,48)6)64-31-17-28(58-7)39(21(2)61-31)66-32-18-29(59-8)40(22(3)62-32)67-45-38(55)42(60-9)41(23(4)63-45)68-44-37(54)36(53)34(51)30(19-49)65-44/h20-45,49-57H,10-19H2,1-9H3/t20-,21-,22-,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+/m1/s1
• InChIKey: INODJIPCNOHNNW-OHCYVYFTSA-N
• XLogP: -0.16
• TPSA: 283.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.16
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 177471938) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5[C@H](O)[C@@H](O)[C@]5(C)[C@@H]([C@@H](C)O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is INODJIPCNOHNNW-OHCYVYFTSA-N. The full InChI is InChI=1S/C48H82O20/c1-20(50)26-13-15-48(57)27-11-10-24-16-25(12-14-46(24,5)33(27)35(52)43(56)47(26,48)6)64-31-17-28(58-7)39(21(2)61-31)66-32-18-29(59-8)40(22(3)62-32)67-45-38(55)42(60-9)41(23(4)63-45)68-44-37(54)36(53)34(51)30(19-49)65-44/h20-45,49-57H,10-19H2,1-9H3/t20-,21-,22-,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+/m1/s1.

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

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 979.16 g/mol, XLogP of -0.16, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 177471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).