[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate

C50H48N4O24 — CID 153447575

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
SMILESC#CCOCCNC(=O)c1cc(COC(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C50H48N4O24/c1-6-20-67-21-19-51-46(59)39-23-33(8-18-41(39)77-47-45(74-31(5)58)44(73-30(4)57)43(72-29(3)56)42(78-47)27-68-28(2)55)24-69-48(60)52-40-17-7-32(25-70-49(61)75-37-13-9-35(10-14-37)53(63)64)22-34(40)26-71-50(62)76-38-15-11-36(12-16-38)54(65)66/h1,7-18,22-23,42-45,47H,19-21,24-27H2,2-5H3,(H,51,59)(H,52,60)/t42-,43+,44+,45-,47?/m1/s1
InChIKeyJXBBTWVLAGYDQM-VKMWQJADSA-N
MW1088.94 g/mol
LogP5.52
Rot. Bonds23

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 153447575) has the molecular formula C50H48N4O24 and a molecular weight of 1088.94 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
PubChem CID153447575
Molecular FormulaC50H48N4O24
Molecular Weight1088.94 g/mol
Exact Mass1088.27
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
SMILESC#CCOCCNC(=O)c1cc(COC(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C50H48N4O24/c1-6-20-67-21-19-51-46(59)39-23-33(8-18-41(39)77-47-45(74-31(5)58)44(73-30(4)57)43(72-29(3)56)42(78-47)27-68-28(2)55)24-69-48(60)52-40-17-7-32(25-70-49(61)75-37-13-9-35(10-14-37)53(63)64)22-34(40)26-71-50(62)76-38-15-11-36(12-16-38)54(65)66/h1,7-18,22-23,42-45,47H,19-21,24-27H2,2-5H3,(H,51,59)(H,52,60)/t42-,43+,44+,45-,47?/m1/s1
InChIKeyJXBBTWVLAGYDQM-VKMWQJADSA-N
XLogP5.52
TPSA357.66 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.94
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate
CID 168986468
methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129180218
[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
CID 166546045
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
methyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129079935
methyl 3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 72569808
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate
CID 59745208
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate
CID 54181150
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102021321
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121386858
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate (CID 153447575) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate is C#CCOCCNC(=O)c1cc(COC(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is JXBBTWVLAGYDQM-VKMWQJADSA-N. The full InChI is InChI=1S/C50H48N4O24/c1-6-20-67-21-19-51-46(59)39-23-33(8-18-41(39)77-47-45(74-31(5)58)44(73-30(4)57)43(72-29(3)56)42(78-47)27-68-28(2)55)24-69-48(60)52-40-17-7-32(25-70-49(61)75-37-13-9-35(10-14-37)53(63)64)22-34(40)26-71-50(62)76-38-15-11-36(12-16-38)54(65)66/h1,7-18,22-23,42-45,47H,19-21,24-27H2,2-5H3,(H,51,59)(H,52,60)/t42-,43+,44+,45-,47?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 1088.94 g/mol, XLogP of 5.52, 23 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[[2,4-bis[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyloxymethyl]-2-(2-prop-2-ynoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 153447575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).