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

C20H27NO11S — CID 91155197

IUPAC(3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-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+/m1/s1
InChIKeyRPMOMKUYGKLDSQ-XMJUIARFSA-N
MW489.50 g/mol
LogP-2.76
Rot. Bonds6

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

(3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 91155197) has the molecular formula C20H27NO11S and a molecular weight of 489.50 g/mol. Its IUPAC name is (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
PubChem CID91155197
Molecular FormulaC20H27NO11S
Molecular Weight489.50 g/mol
Exact Mass489.13
IUPAC Name(3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-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+/m1/s1
InChIKeyRPMOMKUYGKLDSQ-XMJUIARFSA-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 (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-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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Related Compounds

(2S,3S,4S,5R)-6-[[2-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-2,3,4,5-tetrol
CID 11605015
3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid
CID 57185860
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(1H-benzimidazol-2-ylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102288621
2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18884451
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177480972

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol (CID 91155197) is (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-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 (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-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 (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is RPMOMKUYGKLDSQ-XMJUIARFSA-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+/m1/s1.
What are the key properties of (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
(3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-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 (3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-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 91155197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).