ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate

C65H111N9O16 — CID 59036493

IUPACethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)[C@@H]4O[C@H](CNC(=O)[C@@H]5O[C@H](CNC(=O)[C@@H]6O[C@H](CN)[C@@H](C)[C@H](C)[C@H]6C)[C@@H](C)[C@H](C)[C@H]5NC(C)=O)[C@@H](C)[C@H](C)[C@H]4C)[C@@H](C)[C@H](C)[C@H]3NC(C)=O)C(C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C65H111N9O16/c1-20-84-65(83)59-53(74-44(19)77)38(13)35(10)50(90-59)26-69-62(80)56-41(16)29(4)32(7)47(87-56)23-71-64(82)58-52(73-43(18)76)37(12)34(9)49(89-58)25-68-61(79)55-40(15)28(3)31(6)46(86-55)22-70-63(81)57-51(72-42(17)75)36(11)33(8)48(88-57)24-67-60(78)54-39(14)27(2)30(5)45(21-66)85-54/h27-41,45-59H,20-26,66H2,1-19H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,75)(H,73,76)(H,74,77)/t27-,28-,29-,30-,31-,32?,33-,34-,35-,36-,37-,38-,39+,40+,41+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+/m0/s1
InChIKeyLJTNBPXNBNQRJC-HQEOPZNXSA-N
MW1274.65 g/mol
LogP1.75
Rot. Bonds21

About ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate

ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate (PubChem CID 59036493) has the molecular formula C65H111N9O16 and a molecular weight of 1274.65 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
PubChem CID59036493
Molecular FormulaC65H111N9O16
Molecular Weight1274.65 g/mol
Exact Mass1273.81
IUPAC Nameethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)[C@@H]4O[C@H](CNC(=O)[C@@H]5O[C@H](CNC(=O)[C@@H]6O[C@H](CN)[C@@H](C)[C@H](C)[C@H]6C)[C@@H](C)[C@H](C)[C@H]5NC(C)=O)[C@@H](C)[C@H](C)[C@H]4C)[C@@H](C)[C@H](C)[C@H]3NC(C)=O)C(C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C65H111N9O16/c1-20-84-65(83)59-53(74-44(19)77)38(13)35(10)50(90-59)26-69-62(80)56-41(16)29(4)32(7)47(87-56)23-71-64(82)58-52(73-43(18)76)37(12)34(9)49(89-58)25-68-61(79)55-40(15)28(3)31(6)46(86-55)22-70-63(81)57-51(72-42(17)75)36(11)33(8)48(88-57)24-67-60(78)54-39(14)27(2)30(5)45(21-66)85-54/h27-41,45-59H,20-26,66H2,1-19H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,75)(H,73,76)(H,74,77)/t27-,28-,29-,30-,31-,32?,33-,34-,35-,36-,37-,38-,39+,40+,41+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+/m0/s1
InChIKeyLJTNBPXNBNQRJC-HQEOPZNXSA-N
XLogP1.75
TPSA340.50 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.65
LogP ≤ 51.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate (CID 59036493) is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)[C@@H]4O[C@H](CNC(=O)[C@@H]5O[C@H](CNC(=O)[C@@H]6O[C@H](CN)[C@@H](C)[C@H](C)[C@H]6C)[C@@H](C)[C@H](C)[C@H]5NC(C)=O)[C@@H](C)[C@H](C)[C@H]4C)[C@@H](C)[C@H](C)[C@H]3NC(C)=O)C(C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O.
What is the InChIKey of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is LJTNBPXNBNQRJC-HQEOPZNXSA-N. The full InChI is InChI=1S/C65H111N9O16/c1-20-84-65(83)59-53(74-44(19)77)38(13)35(10)50(90-59)26-69-62(80)56-41(16)29(4)32(7)47(87-56)23-71-64(82)58-52(73-43(18)76)37(12)34(9)49(89-58)25-68-61(79)55-40(15)28(3)31(6)46(86-55)22-70-63(81)57-51(72-42(17)75)36(11)33(8)48(88-57)24-67-60(78)54-39(14)27(2)30(5)45(21-66)85-54/h27-41,45-59H,20-26,66H2,1-19H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,75)(H,73,76)(H,74,77)/t27-,28-,29-,30-,31-,32?,33-,34-,35-,36-,37-,38-,39+,40+,41+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+/m0/s1.
What are the key properties of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 1274.65 g/mol, XLogP of 1.75, 21 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-(aminomethyl)-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 59036493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).