(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol

C27H45NO19 — CID 171749748

About (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol

(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol (PubChem CID 171749748) has the molecular formula C27H45NO19 and a molecular weight of 687.64 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
• PubChem CID: 171749748
• Molecular Formula: C27H45NO19
• Molecular Weight: 687.64 g/mol
• Exact Mass: 687.26
• IUPAC Name: (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
• SMILES: CCC1O[C@H](OC2[C@@H](OCC3O[C@@H](O[C@@H]4C(CO)O[C@@H]5OC(C)=NC5[C@H]4O)C(O)[C@@H](O)[C@@H]3O)OC(CO)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H45NO19/c1-3-8-13(31)17(35)20(38)25(42-8)47-23-19(37)14(32)9(4-29)43-27(23)40-6-11-15(33)18(36)21(39)26(45-11)46-22-10(5-30)44-24-12(16(22)34)28-7(2)41-24/h8-27,29-39H,3-6H2,1-2H3/t8?,9?,10?,11?,12?,13-,14-,15-,16-,17+,18+,19+,20?,21?,22-,23?,24+,25-,26+,27+/m1/s1
• InChIKey: BTRJHOSNNGCOLG-DPCZWDQZSA-N
• XLogP: -6.87
• TPSA: 308.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.64
LogP ≤ 5	-6.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol (CID 171749748) is (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol is CCC1O[C@H](OC2[C@@H](OCC3O[C@@H](O[C@@H]4C(CO)O[C@@H]5OC(C)=NC5[C@H]4O)C(O)[C@@H](O)[C@@H]3O)OC(CO)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?

The InChIKey is BTRJHOSNNGCOLG-DPCZWDQZSA-N. The full InChI is InChI=1S/C27H45NO19/c1-3-8-13(31)17(35)20(38)25(42-8)47-23-19(37)14(32)9(4-29)43-27(23)40-6-11-15(33)18(36)21(39)26(45-11)46-22-10(5-30)44-24-12(16(22)34)28-7(2)41-24/h8-27,29-39H,3-6H2,1-2H3/t8?,9?,10?,11?,12?,13-,14-,15-,16-,17+,18+,19+,20?,21?,22-,23?,24+,25-,26+,27+/m1/s1.

What are the key properties of (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?

(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol has a molecular weight of 687.64 g/mol, XLogP of -6.87, 10 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol is sourced from PubChem (CID 171749748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).