(2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol

C45H78O19 — CID 70684845

About (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 70684845) has the molecular formula C45H78O19 and a molecular weight of 923.10 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 70684845
• Molecular Formula: C45H78O19
• Molecular Weight: 923.10 g/mol
• Exact Mass: 922.51
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(C)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)C5O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C45H78O19/c1-17(2)40(64-42-38(57)34(53)31(50)19(4)60-42)27(49)11-18(3)30-26(48)14-23-21-13-25(47)24-12-20(7-9-44(24,5)22(21)8-10-45(23,30)6)61-43-39(58)36(55)33(52)29(63-43)16-59-41-37(56)35(54)32(51)28(15-46)62-41/h17-43,46-58H,7-16H2,1-6H3/t18-,19-,20+,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+/m1/s1
• InChIKey: JSIAZKJRGUBWPC-FGDAWOMXSA-N
• XLogP: -2.15
• TPSA: 318.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.10
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	13
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 (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 70684845) is (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC(C)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)C5O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is JSIAZKJRGUBWPC-FGDAWOMXSA-N. The full InChI is InChI=1S/C45H78O19/c1-17(2)40(64-42-38(57)34(53)31(50)19(4)60-42)27(49)11-18(3)30-26(48)14-23-21-13-25(47)24-12-20(7-9-44(24,5)22(21)8-10-45(23,30)6)61-43-39(58)36(55)33(52)29(63-43)16-59-41-37(56)35(54)32(51)28(15-46)62-41/h17-43,46-58H,7-16H2,1-6H3/t18-,19-,20+,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+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 923.10 g/mol, XLogP of -2.15, 13 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 70684845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).