(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol

C44H70O16 — CID 162938333

About (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol (PubChem CID 162938333) has the molecular formula C44H70O16 and a molecular weight of 855.03 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol
• PubChem CID: 162938333
• Molecular Formula: C44H70O16
• Molecular Weight: 855.03 g/mol
• Exact Mass: 854.47
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-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](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](C)[C@H](O)[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/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20-,21+,23+,24+,25-,26-,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,42+,43-,44+/m1/s1
• InChIKey: LRRDDWMXYOSKIC-SMMDLUPISA-N
• XLogP: 0.85
• TPSA: 235.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.03
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol (CID 162938333) is (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-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](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](C)[C@H](O)[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 (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol?

The InChIKey is LRRDDWMXYOSKIC-SMMDLUPISA-N. The full InChI is InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20-,21+,23+,24+,25-,26-,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,42+,43-,44+/m1/s1.

What are the key properties of (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol?

(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol has a molecular weight of 855.03 g/mol, XLogP of 0.85, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S)-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-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162938333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).