N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C45H57NO12 — CID 101365760

IUPACN-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(OC(COC(COCc2ccccc2)COCc2ccccc2)COC(COCc2ccccc2)COCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C45H57NO12/c1-33(48)46-42-44(50)43(49)41(22-47)58-45(42)57-40(31-55-38(27-51-23-34-14-6-2-7-15-34)28-52-24-35-16-8-3-9-17-35)32-56-39(29-53-25-36-18-10-4-11-19-36)30-54-26-37-20-12-5-13-21-37/h2-21,38-45,47,49-50H,22-32H2,1H3,(H,46,48)/t41-,42-,43-,44-,45?/m1/s1
InChIKeyKYDOVZUNWHZVMT-AXDJAVRTSA-N
MW803.95 g/mol
LogP3.95
Rot. Bonds26

About N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 101365760) has the molecular formula C45H57NO12 and a molecular weight of 803.95 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID101365760
Molecular FormulaC45H57NO12
Molecular Weight803.95 g/mol
Exact Mass803.39
IUPAC NameN-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(OC(COC(COCc2ccccc2)COCc2ccccc2)COC(COCc2ccccc2)COCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C45H57NO12/c1-33(48)46-42-44(50)43(49)41(22-47)58-45(42)57-40(31-55-38(27-51-23-34-14-6-2-7-15-34)28-52-24-35-16-8-3-9-17-35)32-56-39(29-53-25-36-18-10-4-11-19-36)30-54-26-37-20-12-5-13-21-37/h2-21,38-45,47,49-50H,22-32H2,1H3,(H,46,48)/t41-,42-,43-,44-,45?/m1/s1
InChIKeyKYDOVZUNWHZVMT-AXDJAVRTSA-N
XLogP3.95
TPSA163.63 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.95
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
(2R,3R,4S,5R,6R)-2-[1,3-bis[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101449850
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-2-phenylmethoxyacetamide
CID 66559910
N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163070984
[(2R,3S,4R,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] methanesulfonate
CID 125029876

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 101365760) is N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1C(OC(COC(COCc2ccccc2)COCc2ccccc2)COC(COCc2ccccc2)COCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is KYDOVZUNWHZVMT-AXDJAVRTSA-N. The full InChI is InChI=1S/C45H57NO12/c1-33(48)46-42-44(50)43(49)41(22-47)58-45(42)57-40(31-55-38(27-51-23-34-14-6-2-7-15-34)28-52-24-35-16-8-3-9-17-35)32-56-39(29-53-25-36-18-10-4-11-19-36)30-54-26-37-20-12-5-13-21-37/h2-21,38-45,47,49-50H,22-32H2,1H3,(H,46,48)/t41-,42-,43-,44-,45?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 803.95 g/mol, XLogP of 3.95, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 101365760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).