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

C43H68O17 — CID 66561931

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

(2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 66561931) has the molecular formula C43H68O17 and a molecular weight of 857.00 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 66561931
• Molecular Formula: C43H68O17
• Molecular Weight: 857.00 g/mol
• Exact Mass: 856.45
• IUPAC Name: (2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C
• InChI: InChI=1S/C43H68O17/c1-19-7-12-42(55-16-19)20(2)43(52)29(60-42)14-25-23-6-5-21-13-22(8-10-40(21,3)24(23)9-11-41(25,43)4)56-38-35(51)32(48)36(27(15-44)57-38)59-39-34(50)31(47)28(58-39)18-54-37-33(49)30(46)26(45)17-53-37/h5,19-20,22-39,44-52H,6-18H2,1-4H3/t19-,20-,22+,23-,24+,25+,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38-,39+,40+,41+,42-,43-/m1/s1
• InChIKey: MNTCLVLEAXEIRI-HEJAKVQDSA-N
• XLogP: -0.42
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.00
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol (CID 66561931) is (2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C.

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

The InChIKey is MNTCLVLEAXEIRI-HEJAKVQDSA-N. The full InChI is InChI=1S/C43H68O17/c1-19-7-12-42(55-16-19)20(2)43(52)29(60-42)14-25-23-6-5-21-13-22(8-10-40(21,3)24(23)9-11-41(25,43)4)56-38-35(51)32(48)36(27(15-44)57-38)59-39-34(50)31(47)28(58-39)18-54-37-33(49)30(46)26(45)17-53-37/h5,19-20,22-39,44-52H,6-18H2,1-4H3/t19-,20-,22+,23-,24+,25+,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38-,39+,40+,41+,42-,43-/m1/s1.

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

(2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 857.00 g/mol, XLogP of -0.42, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[[(2S,3R,4R,5S)-5-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 66561931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).