(2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C51H84O23 — CID 162965257

About (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162965257) has the molecular formula C51H84O23 and a molecular weight of 1065.21 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162965257
• Molecular Formula: C51H84O23
• Molecular Weight: 1065.21 g/mol
• Exact Mass: 1064.54
• IUPAC Name: (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@H]4CC[C@@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@H]7O[C@@H](CO[C@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@@H](O)[C@@H]7O[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C
• InChI: InChI=1S/C51H84O23/c1-20-7-12-51(66-18-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)67-46-42(64)39(61)43(30(17-54)70-46)72-48-44(73-47-41(63)37(59)34(56)29(16-53)69-47)38(60)35(57)31(71-48)19-65-45-40(62)36(58)33(55)28(15-52)68-45/h20-48,52-64H,5-19H2,1-4H3/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+,49-,50-,51+/m0/s1
• InChIKey: QXPWRDBGOTWLKS-WLKYSNEBSA-N
• XLogP: -2.91
• TPSA: 355.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.21
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162965257) is (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@H]4CC[C@@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@H]7O[C@@H](CO[C@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@@H](O)[C@@H]7O[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C.

What is the InChIKey of (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QXPWRDBGOTWLKS-WLKYSNEBSA-N. The full InChI is InChI=1S/C51H84O23/c1-20-7-12-51(66-18-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)67-46-42(64)39(61)43(30(17-54)70-46)72-48-44(73-47-41(63)37(59)34(56)29(16-53)69-47)38(60)35(57)31(71-48)19-65-45-40(62)36(58)33(55)28(15-52)68-45/h20-48,52-64H,5-19H2,1-4H3/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+,49-,50-,51+/m0/s1.

What are the key properties of (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1065.21 g/mol, XLogP of -2.91, 12 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162965257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).