[(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

C45H65NO14S2 — CID 59818514

IUPAC[(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
SMILESCSCOCC[C@H]1OC[C@@]1(OC(C)=O)C1/C(C)=C(/OCSC)C(=O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]1OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C45H65NO14S2/c1-25(2)20-30(46-41(52)60-42(6,7)8)35(48)40(51)57-31-21-45(53)38(58-39(50)29-16-14-13-15-17-29)34(44(59-28(5)47)22-55-32(44)18-19-54-23-61-11)27(4)37(56-24-62-12)36(49)33(26(31)3)43(45,9)10/h13-17,25,30-32,34-35,38,48,53H,18-24H2,1-12H3,(H,46,52)/b37-27+/t30-,31-,32+,34?,35+,38-,44-,45+/m0/s1
InChIKeyWHEHRNPGLGKDRX-CVKXAIDBSA-N
MW908.14 g/mol
LogP6.14
Rot. Bonds18

About [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

[(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (PubChem CID 59818514) has the molecular formula C45H65NO14S2 and a molecular weight of 908.14 g/mol. Its IUPAC name is [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
PubChem CID59818514
Molecular FormulaC45H65NO14S2
Molecular Weight908.14 g/mol
Exact Mass907.38
IUPAC Name[(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
SMILESCSCOCC[C@H]1OC[C@@]1(OC(C)=O)C1/C(C)=C(/OCSC)C(=O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]1OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C45H65NO14S2/c1-25(2)20-30(46-41(52)60-42(6,7)8)35(48)40(51)57-31-21-45(53)38(58-39(50)29-16-14-13-15-17-29)34(44(59-28(5)47)22-55-32(44)18-19-54-23-61-11)27(4)37(56-24-62-12)36(49)33(26(31)3)43(45,9)10/h13-17,25,30-32,34-35,38,48,53H,18-24H2,1-12H3,(H,46,52)/b37-27+/t30-,31-,32+,34?,35+,38-,44-,45+/m0/s1
InChIKeyWHEHRNPGLGKDRX-CVKXAIDBSA-N
XLogP6.14
TPSA202.45 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.14
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 11366391
[3-[3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5-dihydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 75020721
[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 11216730
[(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate
CID 10212993
[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 10581110
[(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate
CID 10350290
[(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate
CID 90693247
[(2S,11R,12S,15S,18S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 153489248
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 11600422
[(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate
CID 25140249
[(1R,2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 59786810
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 159083870

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
The IUPAC name of [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (CID 59818514) is [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate.
What is the SMILES notation for [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
The canonical SMILES for [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is CSCOCC[C@H]1OC[C@@]1(OC(C)=O)C1/C(C)=C(/OCSC)C(=O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]1OC(=O)c1ccccc1)C2(C)C.
What is the InChIKey of [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
The InChIKey is WHEHRNPGLGKDRX-CVKXAIDBSA-N. The full InChI is InChI=1S/C45H65NO14S2/c1-25(2)20-30(46-41(52)60-42(6,7)8)35(48)40(51)57-31-21-45(53)38(58-39(50)29-16-14-13-15-17-29)34(44(59-28(5)47)22-55-32(44)18-19-54-23-61-11)27(4)37(56-24-62-12)36(49)33(26(31)3)43(45,9)10/h13-17,25,30-32,34-35,38,48,53H,18-24H2,1-12H3,(H,46,52)/b37-27+/t30-,31-,32+,34?,35+,38-,44-,45+/m0/s1.
What are the key properties of [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
[(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate has a molecular weight of 908.14 g/mol, XLogP of 6.14, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-5-(methylsulfanylmethoxy)-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is sourced from PubChem (CID 59818514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).