(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

C18H23NO11S — CID 11605015

IUPAC(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
SMILESO[C@H]1[C@H](O)[C@@H](O)C(Oc2c(SC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[nH]c3ccccc23)O[C@@H]1O
InChIInChI=1S/C18H23NO11S/c20-7-9(22)15(26)29-17(11(7)24)28-13-5-3-1-2-4-6(5)19-14(13)31-18-12(25)8(21)10(23)16(27)30-18/h1-4,7-12,15-27H/t7-,8-,9-,10-,11+,12+,15-,16-,17?,18?/m0/s1
InChIKeyYJRJBQQRZSSAAK-XCSQNAGMSA-N
MW461.45 g/mol
LogP-2.85
Rot. Bonds4

About (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

(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 (PubChem CID 11605015) has the molecular formula C18H23NO11S and a molecular weight of 461.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11605015
Molecular FormulaC18H23NO11S
Molecular Weight461.45 g/mol
Exact Mass461.10
IUPAC Name(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
SMILESO[C@H]1[C@H](O)[C@@H](O)C(Oc2c(SC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[nH]c3ccccc23)O[C@@H]1O
InChIInChI=1S/C18H23NO11S/c20-7-9(22)15(26)29-17(11(7)24)28-13-5-3-1-2-4-6(5)19-14(13)31-18-12(25)8(21)10(23)16(27)30-18/h1-4,7-12,15-27H/t7-,8-,9-,10-,11+,12+,15-,16-,17?,18?/m0/s1
InChIKeyYJRJBQQRZSSAAK-XCSQNAGMSA-N
XLogP-2.85
TPSA205.32 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500461.45
LogP ≤ 5-2.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H]1[C@H](O)[C@@H](O)C(Oc2c(SC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[nH]c3ccccc23)O[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is YJRJBQQRZSSAAK-XCSQNAGMSA-N. The full InChI is InChI=1S/C18H23NO11S/c20-7-9(22)15(26)29-17(11(7)24)28-13-5-3-1-2-4-6(5)19-14(13)31-18-12(25)8(21)10(23)16(27)30-18/h1-4,7-12,15-27H/t7-,8-,9-,10-,11+,12+,15-,16-,17?,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.45 g/mol, XLogP of -2.85, 4 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11605015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).