methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C76H112Cl3FN2O29 — CID 130429705

IUPACmethyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCCCOCC1O[C@H](F)C(O[C@@H]2OC(COCCCC)[C@@H](O[C@@H]3OC(CO[C@]4(C(=O)OC)C[C@@H](OC(N)=O)CC([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O4)[C@H](OCCCC)C(OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)C(OCCCC)[C@@H]2NC(=O)OCC(Cl)(Cl)Cl)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C76H112Cl3FN2O29/c1-11-17-33-92-41-53-59(94-35-19-13-3)63(97-38-22-16-6)65(67(80)104-53)110-70-57(82-74(90)99-45-76(77,78)79)62(96-37-21-15-5)61(54(105-70)42-93-34-18-12-2)109-71-66(108-69(87)50-31-27-24-28-32-50)64(107-68(86)49-29-25-23-26-30-49)60(95-36-20-14-4)56(106-71)44-100-75(72(88)91-10)40-51(103-73(81)89)39-52(111-75)58(102-48(9)85)55(101-47(8)84)43-98-46(7)83/h23-32,51-67,70-71H,11-22,33-45H2,1-10H3,(H2,81,89)(H,82,90)/t51-,52?,53?,54?,55+,56?,57-,58+,59+,60-,61+,62?,63?,64?,65?,66-,67-,70-,71-,75+/m0/s1
InChIKeyCAYIETBMJXTAGQ-PRYXUGCRSA-N
MW1643.07 g/mol
LogP10.15
Rot. Bonds47

About methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 130429705) has the molecular formula C76H112Cl3FN2O29 and a molecular weight of 1643.07 g/mol. Its IUPAC name is methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID130429705
Molecular FormulaC76H112Cl3FN2O29
Molecular Weight1643.07 g/mol
Exact Mass1640.64
IUPAC Namemethyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCCCOCC1O[C@H](F)C(O[C@@H]2OC(COCCCC)[C@@H](O[C@@H]3OC(CO[C@]4(C(=O)OC)C[C@@H](OC(N)=O)CC([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O4)[C@H](OCCCC)C(OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)C(OCCCC)[C@@H]2NC(=O)OCC(Cl)(Cl)Cl)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C76H112Cl3FN2O29/c1-11-17-33-92-41-53-59(94-35-19-13-3)63(97-38-22-16-6)65(67(80)104-53)110-70-57(82-74(90)99-45-76(77,78)79)62(96-37-21-15-5)61(54(105-70)42-93-34-18-12-2)109-71-66(108-69(87)50-31-27-24-28-32-50)64(107-68(86)49-29-25-23-26-30-49)60(95-36-20-14-4)56(106-71)44-100-75(72(88)91-10)40-51(103-73(81)89)39-52(111-75)58(102-48(9)85)55(101-47(8)84)43-98-46(7)83/h23-32,51-67,70-71H,11-22,33-45H2,1-10H3,(H2,81,89)(H,82,90)/t51-,52?,53?,54?,55+,56?,57-,58+,59+,60-,61+,62?,63?,64?,65?,66-,67-,70-,71-,75+/m0/s1
InChIKeyCAYIETBMJXTAGQ-PRYXUGCRSA-N
XLogP10.15
TPSA368.44 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds47
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.07
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 130429705) is methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCCCOCC1O[C@H](F)C(O[C@@H]2OC(COCCCC)[C@@H](O[C@@H]3OC(CO[C@]4(C(=O)OC)C[C@@H](OC(N)=O)CC([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O4)[C@H](OCCCC)C(OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)C(OCCCC)[C@@H]2NC(=O)OCC(Cl)(Cl)Cl)C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is CAYIETBMJXTAGQ-PRYXUGCRSA-N. The full InChI is InChI=1S/C76H112Cl3FN2O29/c1-11-17-33-92-41-53-59(94-35-19-13-3)63(97-38-22-16-6)65(67(80)104-53)110-70-57(82-74(90)99-45-76(77,78)79)62(96-37-21-15-5)61(54(105-70)42-93-34-18-12-2)109-71-66(108-69(87)50-31-27-24-28-32-50)64(107-68(86)49-29-25-23-26-30-49)60(95-36-20-14-4)56(106-71)44-100-75(72(88)91-10)40-51(103-73(81)89)39-52(111-75)58(102-48(9)85)55(101-47(8)84)43-98-46(7)83/h23-32,51-67,70-71H,11-22,33-45H2,1-10H3,(H2,81,89)(H,82,90)/t51-,52?,53?,54?,55+,56?,57-,58+,59+,60-,61+,62?,63?,64?,65?,66-,67-,70-,71-,75+/m0/s1.
What are the key properties of methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1643.07 g/mol, XLogP of 10.15, 47 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-carbamoyloxy-2-[[(3S,5S,6S)-4,5-dibenzoyloxy-3-butoxy-6-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-fluorooxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 130429705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).