(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C40H74O19 — CID 10605607

About (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 10605607) has the molecular formula C40H74O19 and a molecular weight of 859.01 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 10605607
• Molecular Formula: C40H74O19
• Molecular Weight: 859.01 g/mol
• Exact Mass: 858.48
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C40H74O19/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-52-37-32(49)30(47)28(45)24(57-37)20-53-38-34(51)35(26(43)22(3)54-38)58-40-36(31(48)27(44)23(19-41)56-40)59-39-33(50)29(46)25(42)21(2)55-39/h21-51H,4-20H2,1-3H3/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,40-/m0/s1
• InChIKey: BKRQIPLGUIMVQN-DEAZPTNYSA-N
• XLogP: -1.19
• TPSA: 296.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.01
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 10605607) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is BKRQIPLGUIMVQN-DEAZPTNYSA-N. The full InChI is InChI=1S/C40H74O19/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-52-37-32(49)30(47)28(45)24(57-37)20-53-38-34(51)35(26(43)22(3)54-38)58-40-36(31(48)27(44)23(19-41)56-40)59-39-33(50)29(46)25(42)21(2)55-39/h21-51H,4-20H2,1-3H3/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,40-/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 859.01 g/mol, XLogP of -1.19, 24 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 10605607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).