(4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate

C40H43NO15 — CID 175769309

IUPAC(4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate
SMILESCOc1ccc(COC(=O)[C@H](COC(C)=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C40H43NO15/c1-22(42)50-20-33(39(47)52-18-26-14-16-27(49-5)17-15-26)41(40(48)53-19-32-30-12-8-6-10-28(30)29-11-7-9-13-31(29)32)38-37(55-25(4)45)35(46)36(54-24(3)44)34(56-38)21-51-23(2)43/h6-17,32-38,46H,18-21H2,1-5H3/t33-,34+,35-,36+,37-,38-/m0/s1
InChIKeyCYRJGZFPLRGTER-COQGTYPZSA-N
MW777.78 g/mol
LogP3.43
Rot. Bonds14

About (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate

(4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate (PubChem CID 175769309) has the molecular formula C40H43NO15 and a molecular weight of 777.78 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate
PubChem CID175769309
Molecular FormulaC40H43NO15
Molecular Weight777.78 g/mol
Exact Mass777.26
IUPAC Name(4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate
SMILESCOc1ccc(COC(=O)[C@H](COC(C)=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C40H43NO15/c1-22(42)50-20-33(39(47)52-18-26-14-16-27(49-5)17-15-26)41(40(48)53-19-32-30-12-8-6-10-28(30)29-11-7-9-13-31(29)32)38-37(55-25(4)45)35(46)36(54-24(3)44)34(56-38)21-51-23(2)43/h6-17,32-38,46H,18-21H2,1-5H3/t33-,34+,35-,36+,37-,38-/m0/s1
InChIKeyCYRJGZFPLRGTER-COQGTYPZSA-N
XLogP3.43
TPSA199.73 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate
CID 71714138
[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
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10843341
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate
CID 132838948
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 132510531
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate (CID 175769309) is (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate is COc1ccc(COC(=O)[C@H](COC(C)=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate?
The InChIKey is CYRJGZFPLRGTER-COQGTYPZSA-N. The full InChI is InChI=1S/C40H43NO15/c1-22(42)50-20-33(39(47)52-18-26-14-16-27(49-5)17-15-26)41(40(48)53-19-32-30-12-8-6-10-28(30)29-11-7-9-13-31(29)32)38-37(55-25(4)45)35(46)36(54-24(3)44)34(56-38)21-51-23(2)43/h6-17,32-38,46H,18-21H2,1-5H3/t33-,34+,35-,36+,37-,38-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate?
(4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate has a molecular weight of 777.78 g/mol, XLogP of 3.43, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 175769309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).