(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C37H70O17 — CID 10395481

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10395481) has the molecular formula C37H70O17 and a molecular weight of 786.95 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 10395481
• Molecular Formula: C37H70O17
• Molecular Weight: 786.95 g/mol
• Exact Mass: 786.46
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCC(C)CCCCCCCCCOC[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C37H70O17/c1-3-4-5-11-14-22(2)15-12-9-7-6-8-10-13-16-48-19-23(20-49-35-32(46)27(41)24(40)21-50-35)51-37-34(31(45)29(43)26(18-39)53-37)54-36-33(47)30(44)28(42)25(17-38)52-36/h22-47H,3-21H2,1-2H3/t22?,23-,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-/m1/s1
• InChIKey: QREQUCCAUCRAOW-HZKHAILCSA-N
• XLogP: -0.80
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.95
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10395481) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCC(C)CCCCCCCCCOC[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QREQUCCAUCRAOW-HZKHAILCSA-N. The full InChI is InChI=1S/C37H70O17/c1-3-4-5-11-14-22(2)15-12-9-7-6-8-10-13-16-48-19-23(20-49-35-32(46)27(41)24(40)21-50-35)51-37-34(31(45)29(43)26(18-39)53-37)54-36-33(47)30(44)28(42)25(17-38)52-36/h22-47H,3-21H2,1-2H3/t22?,23-,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 786.95 g/mol, XLogP of -0.80, 26 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10395481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).