(2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol

C23H37NO11S — CID 137448935

IUPAC(2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol
SMILESOC[C@@H](O)C(O)=C[C@H](O)C(O)=CCN(CCOc1cccc(CS)c1)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H37NO11S/c25-11-20(31)18(29)9-17(28)16(27)4-5-24(10-19(30)22(33)23(34)21(32)12-26)6-7-35-15-3-1-2-14(8-15)13-36/h1-4,8-9,17,19-23,25-34,36H,5-7,10-13H2/t17-,19+,20+,21+,22+,23+/m0/s1
InChIKeyLJYPFSSMYYKDOR-JTDQPSCISA-N
MW535.61 g/mol
LogP-2.17
Rot. Bonds17

About (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol

(2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol (PubChem CID 137448935) has the molecular formula C23H37NO11S and a molecular weight of 535.61 g/mol. Its IUPAC name is (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol.

Molecular Properties

Compound Name(2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol
PubChem CID137448935
Molecular FormulaC23H37NO11S
Molecular Weight535.61 g/mol
Exact Mass535.21
IUPAC Name(2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol
SMILESOC[C@@H](O)C(O)=C[C@H](O)C(O)=CCN(CCOc1cccc(CS)c1)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H37NO11S/c25-11-20(31)18(29)9-17(28)16(27)4-5-24(10-19(30)22(33)23(34)21(32)12-26)6-7-35-15-3-1-2-14(8-15)13-36/h1-4,8-9,17,19-23,25-34,36H,5-7,10-13H2/t17-,19+,20+,21+,22+,23+/m0/s1
InChIKeyLJYPFSSMYYKDOR-JTDQPSCISA-N
XLogP-2.17
TPSA214.77 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 5-2.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol?
The IUPAC name of (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol (CID 137448935) is (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol.
What is the SMILES notation for (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol?
The canonical SMILES for (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol is OC[C@@H](O)C(O)=C[C@H](O)C(O)=CCN(CCOc1cccc(CS)c1)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol?
The InChIKey is LJYPFSSMYYKDOR-JTDQPSCISA-N. The full InChI is InChI=1S/C23H37NO11S/c25-11-20(31)18(29)9-17(28)16(27)4-5-24(10-19(30)22(33)23(34)21(32)12-26)6-7-35-15-3-1-2-14(8-15)13-36/h1-4,8-9,17,19-23,25-34,36H,5-7,10-13H2/t17-,19+,20+,21+,22+,23+/m0/s1.
What are the key properties of (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol?
(2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol has a molecular weight of 535.61 g/mol, XLogP of -2.17, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol is sourced from PubChem (CID 137448935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).