(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C37H50O20S — CID 88743057

IUPAC(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](C3(S)C=C([C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c4cccc5cccc3c45)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H50O20S/c38-8-16-21(42)23(44)29(50)35(54-16)56-32-18(10-40)52-31(25(46)26(32)47)14-7-37(58,15-6-2-4-12-3-1-5-13(14)20(12)15)34-28(49)27(48)33(19(11-41)53-34)57-36-30(51)24(45)22(43)17(9-39)55-36/h1-7,16-19,21-36,38-51,58H,8-11H2/t16-,17-,18-,19-,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37?/m1/s1
InChIKeyDVFUTKZQKVSXPX-LPWXHWPBSA-N
MW846.85 g/mol
LogP-6.30
Rot. Bonds10

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 88743057) has the molecular formula C37H50O20S and a molecular weight of 846.85 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID88743057
Molecular FormulaC37H50O20S
Molecular Weight846.85 g/mol
Exact Mass846.26
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](C3(S)C=C([C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c4cccc5cccc3c45)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H50O20S/c38-8-16-21(42)23(44)29(50)35(54-16)56-32-18(10-40)52-31(25(46)26(32)47)14-7-37(58,15-6-2-4-12-3-1-5-13(14)20(12)15)34-28(49)27(48)33(19(11-41)53-34)57-36-30(51)24(45)22(43)17(9-39)55-36/h1-7,16-19,21-36,38-51,58H,8-11H2/t16-,17-,18-,19-,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37?/m1/s1
InChIKeyDVFUTKZQKVSXPX-LPWXHWPBSA-N
XLogP-6.30
TPSA338.60 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.85
LogP ≤ 5-6.30
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 88743057) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](C3(S)C=C([C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c4cccc5cccc3c45)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DVFUTKZQKVSXPX-LPWXHWPBSA-N. The full InChI is InChI=1S/C37H50O20S/c38-8-16-21(42)23(44)29(50)35(54-16)56-32-18(10-40)52-31(25(46)26(32)47)14-7-37(58,15-6-2-4-12-3-1-5-13(14)20(12)15)34-28(49)27(48)33(19(11-41)53-34)57-36-30(51)24(45)22(43)17(9-39)55-36/h1-7,16-19,21-36,38-51,58H,8-11H2/t16-,17-,18-,19-,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37?/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 846.85 g/mol, XLogP of -6.30, 10 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-sulfanylphenalen-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 88743057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).