[(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

C56H96N6O24S — CID 89340369

IUPAC[(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
SMILESCCC1O[C@H](O[C@@H]2C(OS(C)(=O)=O)C(O[C@H]3OC(CN(C)C(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(C)=O)C(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C56H96N6O24S/c1-22-36-41(75-30(3)64)38(61-50(70)84-55(14,15)16)42(76-31(4)65)46(78-36)80-39-34(58-44(66)37(74-29(2)63)25-26-57-47(67)81-52(5,6)7)27-35(60-49(69)83-54(11,12)13)40(43(39)86-87(21,72)73)79-45-33(59-48(68)82-53(8,9)10)24-23-32(77-45)28-62(20)51(71)85-56(17,18)19/h32-43,45-46H,22-28H2,1-21H3,(H,57,67)(H,58,66)(H,59,68)(H,60,69)(H,61,70)/t32?,33?,34-,35-,36?,37+,38+,39+,40?,41+,42?,43?,45-,46-/m1/s1
InChIKeyWENSUFINZPAIBJ-KJSFXPFLSA-N
MW1269.47 g/mol
LogP4.89
Rot. Bonds20

About [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

[(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (PubChem CID 89340369) has the molecular formula C56H96N6O24S and a molecular weight of 1269.47 g/mol. Its IUPAC name is [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
PubChem CID89340369
Molecular FormulaC56H96N6O24S
Molecular Weight1269.47 g/mol
Exact Mass1268.62
IUPAC Name[(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
SMILESCCC1O[C@H](O[C@@H]2C(OS(C)(=O)=O)C(O[C@H]3OC(CN(C)C(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(C)=O)C(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C56H96N6O24S/c1-22-36-41(75-30(3)64)38(61-50(70)84-55(14,15)16)42(76-31(4)65)46(78-36)80-39-34(58-44(66)37(74-29(2)63)25-26-57-47(67)81-52(5,6)7)27-35(60-49(69)83-54(11,12)13)40(43(39)86-87(21,72)73)79-45-33(59-48(68)82-53(8,9)10)24-23-32(77-45)28-62(20)51(71)85-56(17,18)19/h32-43,45-46H,22-28H2,1-21H3,(H,57,67)(H,58,66)(H,59,68)(H,60,69)(H,61,70)/t32?,33?,34-,35-,36?,37+,38+,39+,40?,41+,42?,43?,45-,46-/m1/s1
InChIKeyWENSUFINZPAIBJ-KJSFXPFLSA-N
XLogP4.89
TPSA371.15 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.47
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (CID 89340369) is [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is CCC1O[C@H](O[C@@H]2C(OS(C)(=O)=O)C(O[C@H]3OC(CN(C)C(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(C)=O)C(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?
The InChIKey is WENSUFINZPAIBJ-KJSFXPFLSA-N. The full InChI is InChI=1S/C56H96N6O24S/c1-22-36-41(75-30(3)64)38(61-50(70)84-55(14,15)16)42(76-31(4)65)46(78-36)80-39-34(58-44(66)37(74-29(2)63)25-26-57-47(67)81-52(5,6)7)27-35(60-49(69)83-54(11,12)13)40(43(39)86-87(21,72)73)79-45-33(59-48(68)82-53(8,9)10)24-23-32(77-45)28-62(20)51(71)85-56(17,18)19/h32-43,45-46H,22-28H2,1-21H3,(H,57,67)(H,58,66)(H,59,68)(H,60,69)(H,61,70)/t32?,33?,34-,35-,36?,37+,38+,39+,40?,41+,42?,43?,45-,46-/m1/s1.
What are the key properties of [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?
[(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate has a molecular weight of 1269.47 g/mol, XLogP of 4.89, 20 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is sourced from PubChem (CID 89340369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).