N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide

C21H33NO8S — CID 130279799

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](COC1OC(CSc2ccccc2)C(O)C(O)C1O)[C@H](O)[C@@H](C)O
InChIInChI=1S/C21H33NO8S/c1-3-7-16(24)22-14(17(25)12(2)23)10-29-21-20(28)19(27)18(26)15(30-21)11-31-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,17-21,23,25-28H,3,7,10-11H2,1-2H3,(H,22,24)/t12-,14+,15?,17-,18?,19?,20?,21?/m1/s1
InChIKeyQHXQAXNUUHDMKL-NAXIHDGXSA-N
MW459.56 g/mol
LogP-0.37
Rot. Bonds11

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide (PubChem CID 130279799) has the molecular formula C21H33NO8S and a molecular weight of 459.56 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide
PubChem CID130279799
Molecular FormulaC21H33NO8S
Molecular Weight459.56 g/mol
Exact Mass459.19
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](COC1OC(CSc2ccccc2)C(O)C(O)C1O)[C@H](O)[C@@H](C)O
InChIInChI=1S/C21H33NO8S/c1-3-7-16(24)22-14(17(25)12(2)23)10-29-21-20(28)19(27)18(26)15(30-21)11-31-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,17-21,23,25-28H,3,7,10-11H2,1-2H3,(H,22,24)/t12-,14+,15?,17-,18?,19?,20?,21?/m1/s1
InChIKeyQHXQAXNUUHDMKL-NAXIHDGXSA-N
XLogP-0.37
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide (CID 130279799) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide is CCCC(=O)N[C@@H](COC1OC(CSc2ccccc2)C(O)C(O)C1O)[C@H](O)[C@@H](C)O.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide?
The InChIKey is QHXQAXNUUHDMKL-NAXIHDGXSA-N. The full InChI is InChI=1S/C21H33NO8S/c1-3-7-16(24)22-14(17(25)12(2)23)10-29-21-20(28)19(27)18(26)15(30-21)11-31-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,17-21,23,25-28H,3,7,10-11H2,1-2H3,(H,22,24)/t12-,14+,15?,17-,18?,19?,20?,21?/m1/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide has a molecular weight of 459.56 g/mol, XLogP of -0.37, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide is sourced from PubChem (CID 130279799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).