S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate

C25H43NO12S — CID 137448931

IUPACS-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO)C[C@H](O)[C@@H](O)C[C@H](O)[C@H](O)CO)c1
InChIInChI=1S/C25H43NO12S/c1-15(29)39-14-16-3-2-4-18(7-16)38-6-5-26(10-22(34)19(31)9-20(32)24(36)13-28)11-23(35)25(37)21(33)8-17(30)12-27/h2-4,7,17,19-25,27-28,30-37H,5-6,8-14H2,1H3/t17-,19-,20-,21+,22-,23-,24+,25-/m0/s1
InChIKeyJCEURTHCMXMNRA-JXMKWOBBSA-N
MW581.68 g/mol
LogP-3.20
Rot. Bonds20

About S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate

S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate (PubChem CID 137448931) has the molecular formula C25H43NO12S and a molecular weight of 581.68 g/mol. Its IUPAC name is S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate
PubChem CID137448931
Molecular FormulaC25H43NO12S
Molecular Weight581.68 g/mol
Exact Mass581.25
IUPAC NameS-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO)C[C@H](O)[C@@H](O)C[C@H](O)[C@H](O)CO)c1
InChIInChI=1S/C25H43NO12S/c1-15(29)39-14-16-3-2-4-18(7-16)38-6-5-26(10-22(34)19(31)9-20(32)24(36)13-28)11-23(35)25(37)21(33)8-17(30)12-27/h2-4,7,17,19-25,27-28,30-37H,5-6,8-14H2,1H3/t17-,19-,20-,21+,22-,23-,24+,25-/m0/s1
InChIKeyJCEURTHCMXMNRA-JXMKWOBBSA-N
XLogP-3.20
TPSA231.84 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 5-3.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate with MolForge

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Related Compounds

S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate
CID 137448886
S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
CID 122651911
3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid
CID 122440712
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
(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122451727
(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol
CID 122651922
(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
(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
CID 126497842
S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate
CID 122463154
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride
CID 122440745
tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate
CID 67367671

Frequently Asked Questions

What is the IUPAC name of S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate (CID 137448931) is S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate is CC(=O)SCc1cccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO)C[C@H](O)[C@@H](O)C[C@H](O)[C@H](O)CO)c1.
What is the InChIKey of S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate?
The InChIKey is JCEURTHCMXMNRA-JXMKWOBBSA-N. The full InChI is InChI=1S/C25H43NO12S/c1-15(29)39-14-16-3-2-4-18(7-16)38-6-5-26(10-22(34)19(31)9-20(32)24(36)13-28)11-23(35)25(37)21(33)8-17(30)12-27/h2-4,7,17,19-25,27-28,30-37H,5-6,8-14H2,1H3/t17-,19-,20-,21+,22-,23-,24+,25-/m0/s1.
What are the key properties of S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate?
S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate has a molecular weight of 581.68 g/mol, XLogP of -3.20, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate is sourced from PubChem (CID 137448931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).