S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate

C24H37NO12S — CID 137448942

IUPACS-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate
SMILESCCC(=O)SCc1cccc(OCCN(/C=C(O)/C(O)=C(\O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1
InChIInChI=1S/C24H37NO12S/c1-2-20(32)38-13-14-4-3-5-15(8-14)37-7-6-25(9-16(28)21(33)23(35)18(30)11-26)10-17(29)22(34)24(36)19(31)12-27/h3-5,8-9,17-19,22,24,26-31,33-36H,2,6-7,10-13H2,1H3/b16-9-,23-21+/t17-,18-,19-,22-,24-/m1/s1
InChIKeyMXIBISDSWXKZGN-ZNHROYDUSA-N
MW563.62 g/mol
LogP-0.95
Rot. Bonds17

About S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate

S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate (PubChem CID 137448942) has the molecular formula C24H37NO12S and a molecular weight of 563.62 g/mol. Its IUPAC name is S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate.

Molecular Properties

Compound NameS-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate
PubChem CID137448942
Molecular FormulaC24H37NO12S
Molecular Weight563.62 g/mol
Exact Mass563.20
IUPAC NameS-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate
SMILESCCC(=O)SCc1cccc(OCCN(/C=C(O)/C(O)=C(\O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1
InChIInChI=1S/C24H37NO12S/c1-2-20(32)38-13-14-4-3-5-15(8-14)37-7-6-25(9-16(28)21(33)23(35)18(30)11-26)10-17(29)22(34)24(36)19(31)12-27/h3-5,8-9,17-19,22,24,26-31,33-36H,2,6-7,10-13H2,1H3/b16-9-,23-21+/t17-,18-,19-,22-,24-/m1/s1
InChIKeyMXIBISDSWXKZGN-ZNHROYDUSA-N
XLogP-0.95
TPSA231.84 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 5-0.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate?
The IUPAC name of S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate (CID 137448942) is S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate.
What is the SMILES notation for S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate?
The canonical SMILES for S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate is CCC(=O)SCc1cccc(OCCN(/C=C(O)/C(O)=C(\O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1.
What is the InChIKey of S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate?
The InChIKey is MXIBISDSWXKZGN-ZNHROYDUSA-N. The full InChI is InChI=1S/C24H37NO12S/c1-2-20(32)38-13-14-4-3-5-15(8-14)37-7-6-25(9-16(28)21(33)23(35)18(30)11-26)10-17(29)22(34)24(36)19(31)12-27/h3-5,8-9,17-19,22,24,26-31,33-36H,2,6-7,10-13H2,1H3/b16-9-,23-21+/t17-,18-,19-,22-,24-/m1/s1.
What are the key properties of S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate?
S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate has a molecular weight of 563.62 g/mol, XLogP of -0.95, 17 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate is sourced from PubChem (CID 137448942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).