(2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H34O16 — CID 162909121

About (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162909121) has the molecular formula C27H34O16 and a molecular weight of 614.55 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162909121
• Molecular Formula: C27H34O16
• Molecular Weight: 614.55 g/mol
• Exact Mass: 614.18
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@@H]1O[C@@H](Oc2cc([C@H]3Oc4cc(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4C[C@@H]3O)ccc2O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-13(32)25(39-14)9-1-2-12(31)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2/t13-,17+,18-,19+,20+,21-,22-,23+,24-,25+,26+,27+/m0/s1
• InChIKey: LCSWUKTXJWVVJX-AGZLOHOJSA-N
• XLogP: -3.51
• TPSA: 268.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.55
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162909121) is (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@@H](Oc2cc([C@H]3Oc4cc(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4C[C@@H]3O)ccc2O)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LCSWUKTXJWVVJX-AGZLOHOJSA-N. The full InChI is InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-13(32)25(39-14)9-1-2-12(31)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2/t13-,17+,18-,19+,20+,21-,22-,23+,24-,25+,26+,27+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 614.55 g/mol, XLogP of -3.51, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162909121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).