methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C50H61FN2O23S2 — CID 134997006

IUPACmethyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC2(C(=O)OC)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(NC(C)=O)C(OC(C)=O)C2Sc2ccccc2)C(NC(C)=O)C(OC(C)=O)C1Sc1ccccc1
InChIInChI=1S/C50H61FN2O23S2/c1-24(54)52-37-41(75-49(51,47(63)65-10)45(43(37)72-31(8)61)77-33-18-14-12-15-19-33)40(71-30(7)60)36(23-68-27(4)57)74-50(48(64)66-11)46(78-34-20-16-13-17-21-34)44(73-32(9)62)38(53-25(2)55)42(76-50)39(70-29(6)59)35(69-28(5)58)22-67-26(3)56/h12-21,35-46H,22-23H2,1-11H3,(H,52,54)(H,53,55)/t35-,36-,37?,38?,39-,40-,41?,42?,43?,44?,45?,46?,49?,50?/m1/s1
InChIKeyNREIZYVNKQMIEQ-DHJGPNTPSA-N
MW1141.16 g/mol
LogP1.99
Rot. Bonds23

About methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 134997006) has the molecular formula C50H61FN2O23S2 and a molecular weight of 1141.16 g/mol. Its IUPAC name is methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID134997006
Molecular FormulaC50H61FN2O23S2
Molecular Weight1141.16 g/mol
Exact Mass1140.31
IUPAC Namemethyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC2(C(=O)OC)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(NC(C)=O)C(OC(C)=O)C2Sc2ccccc2)C(NC(C)=O)C(OC(C)=O)C1Sc1ccccc1
InChIInChI=1S/C50H61FN2O23S2/c1-24(54)52-37-41(75-49(51,47(63)65-10)45(43(37)72-31(8)61)77-33-18-14-12-15-19-33)40(71-30(7)60)36(23-68-27(4)57)74-50(48(64)66-11)46(78-34-20-16-13-17-21-34)44(73-32(9)62)38(53-25(2)55)42(76-50)39(70-29(6)59)35(69-28(5)58)22-67-26(3)56/h12-21,35-46H,22-23H2,1-11H3,(H,52,54)(H,53,55)/t35-,36-,37?,38?,39-,40-,41?,42?,43?,44?,45?,46?,49?,50?/m1/s1
InChIKeyNREIZYVNKQMIEQ-DHJGPNTPSA-N
XLogP1.99
TPSA322.59 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.16
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 134997006) is methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC2(C(=O)OC)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(NC(C)=O)C(OC(C)=O)C2Sc2ccccc2)C(NC(C)=O)C(OC(C)=O)C1Sc1ccccc1.
What is the InChIKey of methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is NREIZYVNKQMIEQ-DHJGPNTPSA-N. The full InChI is InChI=1S/C50H61FN2O23S2/c1-24(54)52-37-41(75-49(51,47(63)65-10)45(43(37)72-31(8)61)77-33-18-14-12-15-19-33)40(71-30(7)60)36(23-68-27(4)57)74-50(48(64)66-11)46(78-34-20-16-13-17-21-34)44(73-32(9)62)38(53-25(2)55)42(76-50)39(70-29(6)59)35(69-28(5)58)22-67-26(3)56/h12-21,35-46H,22-23H2,1-11H3,(H,52,54)(H,53,55)/t35-,36-,37?,38?,39-,40-,41?,42?,43?,44?,45?,46?,49?,50?/m1/s1.
What are the key properties of methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1141.16 g/mol, XLogP of 1.99, 23 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134997006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).