(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H34O14 — CID 163098428

About (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163098428) has the molecular formula C21H34O14 and a molecular weight of 510.49 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163098428
• Molecular Formula: C21H34O14
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.19
• IUPAC Name: (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@]1(O)C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
• InChI: InChI=1S/C21H34O14/c1-21(30)4-8(32-19-16(28)14(26)12(24)9(5-22)33-19)7-2-3-31-18(11(7)21)35-20-17(29)15(27)13(25)10(6-23)34-20/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9-,10-,11+,12-,13+,14-,15-,16+,17+,18-,19-,20+,21-/m0/s1
• InChIKey: PKGQELPPZCMQGJ-SEUWGKRASA-N
• XLogP: -4.75
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163098428) is (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@]1(O)C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21.

What is the InChIKey of (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PKGQELPPZCMQGJ-SEUWGKRASA-N. The full InChI is InChI=1S/C21H34O14/c1-21(30)4-8(32-19-16(28)14(26)12(24)9(5-22)33-19)7-2-3-31-18(11(7)21)35-20-17(29)15(27)13(25)10(6-23)34-20/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9-,10-,11+,12-,13+,14-,15-,16+,17+,18-,19-,20+,21-/m0/s1.

What are the key properties of (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 510.49 g/mol, XLogP of -4.75, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163098428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).