N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide

C32H52N2O16S2 — CID 90260144

IUPACN-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)CO)c1
InChIInChI=1S/C32H52N2O16S2/c35-12-19(39)29(49-32-28(46)26(44)30(21(14-37)48-32)50-31-27(45)25(43)24(42)20(13-36)47-31)23(41)18(38)11-33-15-4-3-5-16(10-15)34-22(40)7-2-1-6-17-8-9-51-52-17/h3-5,10,17-21,23-33,35-39,41-46H,1-2,6-9,11-14H2,(H,34,40)
InChIKeyMIGQHOJCWFYXPV-UHFFFAOYSA-N
MW784.90 g/mol
LogP-3.16
Rot. Bonds19

About N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide

N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 90260144) has the molecular formula C32H52N2O16S2 and a molecular weight of 784.90 g/mol. Its IUPAC name is N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
PubChem CID90260144
Molecular FormulaC32H52N2O16S2
Molecular Weight784.90 g/mol
Exact Mass784.28
IUPAC NameN-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)CO)c1
InChIInChI=1S/C32H52N2O16S2/c35-12-19(39)29(49-32-28(46)26(44)30(21(14-37)48-32)50-31-27(45)25(43)24(42)20(13-36)47-31)23(41)18(38)11-33-15-4-3-5-16(10-15)34-22(40)7-2-1-6-17-8-9-51-52-17/h3-5,10,17-21,23-33,35-39,41-46H,1-2,6-9,11-14H2,(H,34,40)
InChIKeyMIGQHOJCWFYXPV-UHFFFAOYSA-N
XLogP-3.16
TPSA300.58 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.90
LogP ≤ 5-3.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide (CID 90260144) is N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide is O=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)CO)c1.
What is the InChIKey of N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is MIGQHOJCWFYXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O16S2/c35-12-19(39)29(49-32-28(46)26(44)30(21(14-37)48-32)50-31-27(45)25(43)24(42)20(13-36)47-31)23(41)18(38)11-33-15-4-3-5-16(10-15)34-22(40)7-2-1-6-17-8-9-51-52-17/h3-5,10,17-21,23-33,35-39,41-46H,1-2,6-9,11-14H2,(H,34,40).
What are the key properties of N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide?
N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 784.90 g/mol, XLogP of -3.16, 19 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 90260144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).