[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate

C26H30N4O10S — CID 137316433

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate
SMILESC=CCn1c(O)c(/N=N/C(=S)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc21
InChIInChI=1S/C26H30N4O10S/c1-6-11-30-18-10-8-7-9-17(18)20(25(30)35)28-29-26(41)27-24-23(39-16(5)34)22(38-15(4)33)21(37-14(3)32)19(40-24)12-36-13(2)31/h6-10,19,21-24,35H,1,11-12H2,2-5H3,(H,27,41)/b29-28+/t19-,21-,22+,23-,24-/m1/s1
InChIKeyUHSXZFAZUWPGJM-HSVADOOLSA-N
MW590.61 g/mol
LogP2.57
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 137316433) has the molecular formula C26H30N4O10S and a molecular weight of 590.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID137316433
Molecular FormulaC26H30N4O10S
Molecular Weight590.61 g/mol
Exact Mass590.17
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate
SMILESC=CCn1c(O)c(/N=N/C(=S)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc21
InChIInChI=1S/C26H30N4O10S/c1-6-11-30-18-10-8-7-9-17(18)20(25(30)35)28-29-26(41)27-24-23(39-16(5)34)22(38-15(4)33)21(37-14(3)32)19(40-24)12-36-13(2)31/h6-10,19,21-24,35H,1,11-12H2,2-5H3,(H,27,41)/b29-28+/t19-,21-,22+,23-,24-/m1/s1
InChIKeyUHSXZFAZUWPGJM-HSVADOOLSA-N
XLogP2.57
TPSA176.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate (CID 137316433) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate is C=CCn1c(O)c(/N=N/C(=S)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc21.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is UHSXZFAZUWPGJM-HSVADOOLSA-N. The full InChI is InChI=1S/C26H30N4O10S/c1-6-11-30-18-10-8-7-9-17(18)20(25(30)35)28-29-26(41)27-24-23(39-16(5)34)22(38-15(4)33)21(37-14(3)32)19(40-24)12-36-13(2)31/h6-10,19,21-24,35H,1,11-12H2,2-5H3,(H,27,41)/b29-28+/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 590.61 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 137316433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).