(2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C48H78O18 — CID 124708535

About (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 124708535) has the molecular formula C48H78O18 and a molecular weight of 943.13 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 124708535
• Molecular Formula: C48H78O18
• Molecular Weight: 943.13 g/mol
• Exact Mass: 942.52
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@H]5C=C[C@@]57OC[C@@]8(CCC(C)(C)C[C@@H]85)[C@@H](O)C[C@]67C)[C@]4(C)CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25+,26-,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37+,38+,39+,40+,41-,43-,44-,45+,46+,47+,48+/m0/s1
• InChIKey: QEJKVPWQUWSLGH-JSWZNXIASA-N
• XLogP: -0.40
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.13
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 124708535) is (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@H]5C=C[C@@]57OC[C@@]8(CCC(C)(C)C[C@@H]85)[C@@H](O)C[C@]67C)[C@]4(C)CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is QEJKVPWQUWSLGH-JSWZNXIASA-N. The full InChI is InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25+,26-,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37+,38+,39+,40+,41-,43-,44-,45+,46+,47+,48+/m0/s1.

What are the key properties of (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 943.13 g/mol, XLogP of -0.40, 9 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4R,5R,8R,9R,10S,13S,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 124708535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).