[(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate

C26H40O8S — CID 59040390

IUPAC[(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
SMILES[3H]CSO[C@H]1C[C@@]2(O)C(OC(C)=O)C3[C@](C)([C@H](OCC)C(=O)C(=C1C)C2(C)C)[C@@H](C)C[C@H]1OC[C@@]31O
InChIInChI=1S/C26H40O8S/c1-9-31-21-19(28)18-14(3)16(34-35-8)11-26(30,23(18,5)6)22(33-15(4)27)20-24(21,7)13(2)10-17-25(20,29)12-32-17/h13,16-17,20-22,29-30H,9-12H2,1-8H3/t13-,16-,17+,20?,21+,22?,24+,25-,26+/m0/s1/i8T
InChIKeySABKZPFSWGLJQR-CLHFDCRHSA-N
MW514.67 g/mol
LogP2.84
Rot. Bonds6

About [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate

[(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (PubChem CID 59040390) has the molecular formula C26H40O8S and a molecular weight of 514.67 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
PubChem CID59040390
Molecular FormulaC26H40O8S
Molecular Weight514.67 g/mol
Exact Mass514.25
IUPAC Name[(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
SMILES[3H]CSO[C@H]1C[C@@]2(O)C(OC(C)=O)C3[C@](C)([C@H](OCC)C(=O)C(=C1C)C2(C)C)[C@@H](C)C[C@H]1OC[C@@]31O
InChIInChI=1S/C26H40O8S/c1-9-31-21-19(28)18-14(3)16(34-35-8)11-26(30,23(18,5)6)22(33-15(4)27)20-24(21,7)13(2)10-17-25(20,29)12-32-17/h13,16-17,20-22,29-30H,9-12H2,1-8H3/t13-,16-,17+,20?,21+,22?,24+,25-,26+/m0/s1/i8T
InChIKeySABKZPFSWGLJQR-CLHFDCRHSA-N
XLogP2.84
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate with MolForge

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Related Compounds

actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040402
actinium;[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-1,4,11,12-tetrahydroxy-9,10,14,17,17-pentamethyl-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040343
[(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91210854
(4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22959658
actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040364
[(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040348
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(ethoxycarbonylamino)-2-hydroxybutanoate
CID 59058503
[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040346
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-acetamido-2-methylbutanoate;actinium
CID 59083833
[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158090359
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopropyl-2-hydroxypropanoate
CID 59040359
[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157247690

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The IUPAC name of [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (CID 59040390) is [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.
What is the SMILES notation for [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The canonical SMILES for [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is [3H]CSO[C@H]1C[C@@]2(O)C(OC(C)=O)C3[C@](C)([C@H](OCC)C(=O)C(=C1C)C2(C)C)[C@@H](C)C[C@H]1OC[C@@]31O.
What is the InChIKey of [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The InChIKey is SABKZPFSWGLJQR-CLHFDCRHSA-N. The full InChI is InChI=1S/C26H40O8S/c1-9-31-21-19(28)18-14(3)16(34-35-8)11-26(30,23(18,5)6)22(33-15(4)27)20-24(21,7)13(2)10-17-25(20,29)12-32-17/h13,16-17,20-22,29-30H,9-12H2,1-8H3/t13-,16-,17+,20?,21+,22?,24+,25-,26+/m0/s1/i8T.
What are the key properties of [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
[(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate has a molecular weight of 514.67 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is sourced from PubChem (CID 59040390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).