(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol

C39H62O14 — CID 162964439

About (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162964439) has the molecular formula C39H62O14 and a molecular weight of 754.91 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162964439
• Molecular Formula: C39H62O14
• Molecular Weight: 754.91 g/mol
• Exact Mass: 754.41
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@]3(O)[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](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/C39H62O14/c1-18-7-12-39(48-17-18)19(2)27-24(53-39)14-38(47)23-6-5-20-13-21(8-10-36(20,3)22(23)9-11-37(27,38)4)49-34-32(46)30(44)33(26(16-41)51-34)52-35-31(45)29(43)28(42)25(15-40)50-35/h5,18-19,21-35,40-47H,6-17H2,1-4H3/t18-,19-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38+,39+/m1/s1
• InChIKey: XNRQMCHBAJNBIG-VORARUKVSA-N
• XLogP: 0.48
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.91
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162964439) is (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@]3(O)[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](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,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XNRQMCHBAJNBIG-VORARUKVSA-N. The full InChI is InChI=1S/C39H62O14/c1-18-7-12-39(48-17-18)19(2)27-24(53-39)14-38(47)23-6-5-20-13-21(8-10-36(20,3)22(23)9-11-37(27,38)4)49-34-32(46)30(44)33(26(16-41)51-34)52-35-31(45)29(43)28(42)25(15-40)50-35/h5,18-19,21-35,40-47H,6-17H2,1-4H3/t18-,19-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38+,39+/m1/s1.

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

(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 754.91 g/mol, XLogP of 0.48, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6S,7R,8S,9R,12S,13R,16S)-2-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-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162964439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).