[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate

C50H59NO11 — CID 58536869

IUPAC[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate
SMILESCC(=O)OC1[C@@H](OCC2O[C@H](OCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(OC(=O)c3ccccc3)[C@@H](C)[C@@H]2C)OC(COCc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C50H59NO11/c1-31-33(3)45(59-35(5)52)49(60-43(31)29-55-27-36-17-8-6-9-18-36)57-30-44-32(2)34(4)46(62-47(53)37-19-10-7-11-20-37)48(61-44)56-26-16-25-51-50(54)58-28-42-40-23-14-12-21-38(40)39-22-13-15-24-41(39)42/h6-15,17-24,31-34,42-46,48-49H,16,25-30H2,1-5H3,(H,51,54)/t31-,32-,33-,34-,43?,44?,45?,46?,48-,49-/m0/s1
InChIKeyXRFDPQBRVSIWBJ-ISVVDRGLSA-N
MW850.02 g/mol
LogP8.32
Rot. Bonds17

About [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate

[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate (PubChem CID 58536869) has the molecular formula C50H59NO11 and a molecular weight of 850.02 g/mol. Its IUPAC name is [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate
PubChem CID58536869
Molecular FormulaC50H59NO11
Molecular Weight850.02 g/mol
Exact Mass849.41
IUPAC Name[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate
SMILESCC(=O)OC1[C@@H](OCC2O[C@H](OCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(OC(=O)c3ccccc3)[C@@H](C)[C@@H]2C)OC(COCc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C50H59NO11/c1-31-33(3)45(59-35(5)52)49(60-43(31)29-55-27-36-17-8-6-9-18-36)57-30-44-32(2)34(4)46(62-47(53)37-19-10-7-11-20-37)48(61-44)56-26-16-25-51-50(54)58-28-42-40-23-14-12-21-38(40)39-22-13-15-24-41(39)42/h6-15,17-24,31-34,42-46,48-49H,16,25-30H2,1-5H3,(H,51,54)/t31-,32-,33-,34-,43?,44?,45?,46?,48-,49-/m0/s1
InChIKeyXRFDPQBRVSIWBJ-ISVVDRGLSA-N
XLogP8.32
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate
CID 23245311
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 88878992
[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066
methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate
CID 130356092
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-pent-4-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71490425
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
CID 45273844
9H-fluoren-9-ylmethyl N-[3-[(2S,3S,4R,5R,6R)-6-(azidomethyl)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]carbamate
CID 23248650
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
CID 160919622
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate?
The IUPAC name of [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate (CID 58536869) is [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate is CC(=O)OC1[C@@H](OCC2O[C@H](OCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(OC(=O)c3ccccc3)[C@@H](C)[C@@H]2C)OC(COCc2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate?
The InChIKey is XRFDPQBRVSIWBJ-ISVVDRGLSA-N. The full InChI is InChI=1S/C50H59NO11/c1-31-33(3)45(59-35(5)52)49(60-43(31)29-55-27-36-17-8-6-9-18-36)57-30-44-32(2)34(4)46(62-47(53)37-19-10-7-11-20-37)48(61-44)56-26-16-25-51-50(54)58-28-42-40-23-14-12-21-38(40)39-22-13-15-24-41(39)42/h6-15,17-24,31-34,42-46,48-49H,16,25-30H2,1-5H3,(H,51,54)/t31-,32-,33-,34-,43?,44?,45?,46?,48-,49-/m0/s1.
What are the key properties of [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate?
[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate has a molecular weight of 850.02 g/mol, XLogP of 8.32, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 58536869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).