3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid

C26H39NO13S — CID 122440712

IUPAC3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid
SMILESO=C(S)c1occc1Cc1cccc(OCCN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1
InChIInChI=1S/C26H39NO13S/c28-12-19(32)23(36)21(34)17(30)10-27(11-18(31)22(35)24(37)20(33)13-29)5-7-39-16-3-1-2-14(9-16)8-15-4-6-40-25(15)26(38)41/h1-4,6,9,17-24,28-37H,5,7-8,10-13H2,(H,38,41)/t17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyKKBBEXVUBWRXHB-SMQFSXJJSA-N
MW605.66 g/mol
LogP-3.51
Rot. Bonds19

About 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid

3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid (PubChem CID 122440712) has the molecular formula C26H39NO13S and a molecular weight of 605.66 g/mol. Its IUPAC name is 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid.

Molecular Properties

Compound Name3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid
PubChem CID122440712
Molecular FormulaC26H39NO13S
Molecular Weight605.66 g/mol
Exact Mass605.21
IUPAC Name3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid
SMILESO=C(S)c1occc1Cc1cccc(OCCN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1
InChIInChI=1S/C26H39NO13S/c28-12-19(32)23(36)21(34)17(30)10-27(11-18(31)22(35)24(37)20(33)13-29)5-7-39-16-3-1-2-14(9-16)8-15-4-6-40-25(15)26(38)41/h1-4,6,9,17-24,28-37H,5,7-8,10-13H2,(H,38,41)/t17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyKKBBEXVUBWRXHB-SMQFSXJJSA-N
XLogP-3.51
TPSA244.98 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 5-3.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid with MolForge

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Launch Full Analysis

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
(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
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
(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,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
CID 126497842
S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
CID 122651911
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
N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-3-phenoxypropanamide
CID 108795484
2-[2-[3-(aminomethyl)phenoxy]ethyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62922417
(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 142755376
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid?
The IUPAC name of 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) is 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid.
What is the SMILES notation for 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid?
The canonical SMILES for 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid is O=C(S)c1occc1Cc1cccc(OCCN(C[C@@H](O)[C@@H](O)[C@H](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 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid?
The InChIKey is KKBBEXVUBWRXHB-SMQFSXJJSA-N. The full InChI is InChI=1S/C26H39NO13S/c28-12-19(32)23(36)21(34)17(30)10-27(11-18(31)22(35)24(37)20(33)13-29)5-7-39-16-3-1-2-14(9-16)8-15-4-6-40-25(15)26(38)41/h1-4,6,9,17-24,28-37H,5,7-8,10-13H2,(H,38,41)/t17-,18-,19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid?
3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid has a molecular weight of 605.66 g/mol, XLogP of -3.51, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid is sourced from PubChem (CID 122440712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).