(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol

C20H27NO11S — CID 59886278

IUPAC(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c(S[C@@H]3OC(CO)[C@H](O)C(O)C3O)[nH]c3ccccc23)C(O)C(O)[C@H]1O
InChIInChI=1S/C20H27NO11S/c22-5-9-11(24)13(26)15(28)19(30-9)32-17-7-3-1-2-4-8(7)21-18(17)33-20-16(29)14(27)12(25)10(6-23)31-20/h1-4,9-16,19-29H,5-6H2/t9?,10?,11-,12-,13?,14?,15?,16?,19-,20-/m0/s1
InChIKeyRPMOMKUYGKLDSQ-KPTGBGGGSA-N
MW489.50 g/mol
LogP-2.76
Rot. Bonds6

About (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol

(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 59886278) has the molecular formula C20H27NO11S and a molecular weight of 489.50 g/mol. Its IUPAC name is (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
PubChem CID59886278
Molecular FormulaC20H27NO11S
Molecular Weight489.50 g/mol
Exact Mass489.13
IUPAC Name(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c(S[C@@H]3OC(CO)[C@H](O)C(O)C3O)[nH]c3ccccc23)C(O)C(O)[C@H]1O
InChIInChI=1S/C20H27NO11S/c22-5-9-11(24)13(26)15(28)19(30-9)32-17-7-3-1-2-4-8(7)21-18(17)33-20-16(29)14(27)12(25)10(6-23)31-20/h1-4,9-16,19-29H,5-6H2/t9?,10?,11-,12-,13?,14?,15?,16?,19-,20-/m0/s1
InChIKeyRPMOMKUYGKLDSQ-KPTGBGGGSA-N
XLogP-2.76
TPSA205.32 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500489.50
LogP ≤ 5-2.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol (CID 59886278) is (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol is OCC1O[C@@H](Oc2c(S[C@@H]3OC(CO)[C@H](O)C(O)C3O)[nH]c3ccccc23)C(O)C(O)[C@H]1O.
What is the InChIKey of (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is RPMOMKUYGKLDSQ-KPTGBGGGSA-N. The full InChI is InChI=1S/C20H27NO11S/c22-5-9-11(24)13(26)15(28)19(30-9)32-17-7-3-1-2-4-8(7)21-18(17)33-20-16(29)14(27)12(25)10(6-23)31-20/h1-4,9-16,19-29H,5-6H2/t9?,10?,11-,12-,13?,14?,15?,16?,19-,20-/m0/s1.
What are the key properties of (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 489.50 g/mol, XLogP of -2.76, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 59886278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).