N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide

C27H33NO10S — CID 58288870

IUPACN-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
SMILESO=C(C[C@@H]1C(O)[C@H](S[C@H]2OC(CO)[C@@H](O)C(NC(=O)c3ccccc3)[C@H]2O)OC(CO)[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H33NO10S/c29-12-18-21(32)16(11-17(31)14-7-3-1-4-8-14)22(33)26(37-18)39-27-24(35)20(23(34)19(13-30)38-27)28-25(36)15-9-5-2-6-10-15/h1-10,16,18-24,26-27,29-30,32-35H,11-13H2,(H,28,36)/t16-,18?,19?,20?,21+,22?,23+,24+,26-,27+/m0/s1
InChIKeyWQCDSQQKFPPMCO-VPIAJKARSA-N
MW563.63 g/mol
LogP-0.71
Rot. Bonds9

About N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide

N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide (PubChem CID 58288870) has the molecular formula C27H33NO10S and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
PubChem CID58288870
Molecular FormulaC27H33NO10S
Molecular Weight563.63 g/mol
Exact Mass563.18
IUPAC NameN-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
SMILESO=C(C[C@@H]1C(O)[C@H](S[C@H]2OC(CO)[C@@H](O)C(NC(=O)c3ccccc3)[C@H]2O)OC(CO)[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H33NO10S/c29-12-18-21(32)16(11-17(31)14-7-3-1-4-8-14)22(33)26(37-18)39-27-24(35)20(23(34)19(13-30)38-27)28-25(36)15-9-5-2-6-10-15/h1-10,16,18-24,26-27,29-30,32-35H,11-13H2,(H,28,36)/t16-,18?,19?,20?,21+,22?,23+,24+,26-,27+/m0/s1
InChIKeyWQCDSQQKFPPMCO-VPIAJKARSA-N
XLogP-0.71
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 5-0.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide with MolForge

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Related Compounds

N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-benzamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 11592187
4-tert-butyl-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[(4-tert-butylbenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 11563783
3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide
CID 11686731
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide
CID 71171534
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide
CID 121278416
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
3-(4-hydroxy-3-methylphenyl)-N-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 123278448
3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533973
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
3-bromo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533961

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The IUPAC name of N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide (CID 58288870) is N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide.
What is the SMILES notation for N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The canonical SMILES for N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide is O=C(C[C@@H]1C(O)[C@H](S[C@H]2OC(CO)[C@@H](O)C(NC(=O)c3ccccc3)[C@H]2O)OC(CO)[C@@H]1O)c1ccccc1.
What is the InChIKey of N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The InChIKey is WQCDSQQKFPPMCO-VPIAJKARSA-N. The full InChI is InChI=1S/C27H33NO10S/c29-12-18-21(32)16(11-17(31)14-7-3-1-4-8-14)22(33)26(37-18)39-27-24(35)20(23(34)19(13-30)38-27)28-25(36)15-9-5-2-6-10-15/h1-10,16,18-24,26-27,29-30,32-35H,11-13H2,(H,28,36)/t16-,18?,19?,20?,21+,22?,23+,24+,26-,27+/m0/s1.
What are the key properties of N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide has a molecular weight of 563.63 g/mol, XLogP of -0.71, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide is sourced from PubChem (CID 58288870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).