[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate

C59H72Cl6N5O25P — CID 10855324

IUPAC[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C59H72Cl6N5O25P/c1-30(71)42(50(67)76)70-51(77)39(24-16-17-25-66)69-52(78)43(68-32(3)72)31(2)87-56-49(46(89-35(6)75)44(88-34(5)74)40(90-56)26-83-33(4)73)95-57-48(94-55(81)38-22-14-9-15-23-38)47(93-54(80)37-20-12-8-13-21-37)45(92-53(79)36-18-10-7-11-19-36)41(91-57)27-84-96(82,85-28-58(60,61)62)86-29-59(63,64)65/h7-15,18-23,30-31,39-49,56-57,71H,16-17,24-29,66H2,1-6H3,(H2,67,76)(H,68,72)(H,69,78)(H,70,77)/t30-,31-,39+,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,56+,57-/m1/s1
InChIKeyWETQRLMCIQSQBW-HOZVORQJSA-N
MW1494.93 g/mol
LogP4.70
Rot. Bonds33

About [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate (PubChem CID 10855324) has the molecular formula C59H72Cl6N5O25P and a molecular weight of 1494.93 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate
PubChem CID10855324
Molecular FormulaC59H72Cl6N5O25P
Molecular Weight1494.93 g/mol
Exact Mass1491.24
IUPAC Name[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C59H72Cl6N5O25P/c1-30(71)42(50(67)76)70-51(77)39(24-16-17-25-66)69-52(78)43(68-32(3)72)31(2)87-56-49(46(89-35(6)75)44(88-34(5)74)40(90-56)26-83-33(4)73)95-57-48(94-55(81)38-22-14-9-15-23-38)47(93-54(80)37-20-12-8-13-21-37)45(92-53(79)36-18-10-7-11-19-36)41(91-57)27-84-96(82,85-28-58(60,61)62)86-29-59(63,64)65/h7-15,18-23,30-31,39-49,56-57,71H,16-17,24-29,66H2,1-6H3,(H2,67,76)(H,68,72)(H,69,78)(H,70,77)/t30-,31-,39+,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,56+,57-/m1/s1
InChIKeyWETQRLMCIQSQBW-HOZVORQJSA-N
XLogP4.70
TPSA416.12 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.93
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
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CID 102375652
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
(4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 102065274
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 46192137
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
CID 72707757
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 11114994
[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 10102935

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate (CID 10855324) is [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate is CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate?
The InChIKey is WETQRLMCIQSQBW-HOZVORQJSA-N. The full InChI is InChI=1S/C59H72Cl6N5O25P/c1-30(71)42(50(67)76)70-51(77)39(24-16-17-25-66)69-52(78)43(68-32(3)72)31(2)87-56-49(46(89-35(6)75)44(88-34(5)74)40(90-56)26-83-33(4)73)95-57-48(94-55(81)38-22-14-9-15-23-38)47(93-54(80)37-20-12-8-13-21-37)45(92-53(79)36-18-10-7-11-19-36)41(91-57)27-84-96(82,85-28-58(60,61)62)86-29-59(63,64)65/h7-15,18-23,30-31,39-49,56-57,71H,16-17,24-29,66H2,1-6H3,(H2,67,76)(H,68,72)(H,69,78)(H,70,77)/t30-,31-,39+,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,56+,57-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate?
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate has a molecular weight of 1494.93 g/mol, XLogP of 4.70, 33 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 10855324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).