[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate

C54H60N2O15S — CID 58624947

IUPAC[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOc1ccc(C2OC(C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](C)[C@@]5(C)C(=O)[C@H](O)C(=C3C)C4(C)C)[C@H](c3ccccc3)N2Sc2ccccc2OON)c(OC)c1
InChIInChI=1S/C54H60N2O15S/c1-29-25-40-53(28-65-40,69-31(3)57)45-47(68-49(60)33-19-13-10-14-20-33)54(62)27-38(30(2)41(51(54,4)5)43(58)46(59)52(29,45)6)66-50(61)44-42(32-17-11-9-12-18-32)56(72-39-22-16-15-21-36(39)70-71-55)48(67-44)35-24-23-34(63-7)26-37(35)64-8/h9-24,26,29,38,40,42-45,47-48,58,62H,25,27-28,55H2,1-8H3/t29-,38-,40+,42-,43+,44?,45-,47-,48?,52+,53-,54+/m0/s1
InChIKeyLTTRXJQSQIWTKE-VCWOANNVSA-N
MW1009.14 g/mol
LogP6.96
Rot. Bonds13

About [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate

[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 58624947) has the molecular formula C54H60N2O15S and a molecular weight of 1009.14 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
PubChem CID58624947
Molecular FormulaC54H60N2O15S
Molecular Weight1009.14 g/mol
Exact Mass1008.37
IUPAC Name[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOc1ccc(C2OC(C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](C)[C@@]5(C)C(=O)[C@H](O)C(=C3C)C4(C)C)[C@H](c3ccccc3)N2Sc2ccccc2OON)c(OC)c1
InChIInChI=1S/C54H60N2O15S/c1-29-25-40-53(28-65-40,69-31(3)57)45-47(68-49(60)33-19-13-10-14-20-33)54(62)27-38(30(2)41(51(54,4)5)43(58)46(59)52(29,45)6)66-50(61)44-42(32-17-11-9-12-18-32)56(72-39-22-16-15-21-36(39)70-71-55)48(67-44)35-24-23-34(63-7)26-37(35)64-8/h9-24,26,29,38,40,42-45,47-48,58,62H,25,27-28,55H2,1-8H3/t29-,38-,40+,42-,43+,44?,45-,47-,48?,52+,53-,54+/m0/s1
InChIKeyLTTRXJQSQIWTKE-VCWOANNVSA-N
XLogP6.96
TPSA221.07 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.14
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 59782255
[(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-phenyloxirane-2-carboxylate
CID 135427660
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 58864562
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 59812250
[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 147832190
[(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 54365276
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-methoxy-10,14,17,17-tetramethyl-11-oxo-9-silyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158062551
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58607884
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58810772
[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157264569
[(1S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58666206
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate (CID 58624947) is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate is COc1ccc(C2OC(C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](C)[C@@]5(C)C(=O)[C@H](O)C(=C3C)C4(C)C)[C@H](c3ccccc3)N2Sc2ccccc2OON)c(OC)c1.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The InChIKey is LTTRXJQSQIWTKE-VCWOANNVSA-N. The full InChI is InChI=1S/C54H60N2O15S/c1-29-25-40-53(28-65-40,69-31(3)57)45-47(68-49(60)33-19-13-10-14-20-33)54(62)27-38(30(2)41(51(54,4)5)43(58)46(59)52(29,45)6)66-50(61)44-42(32-17-11-9-12-18-32)56(72-39-22-16-15-21-36(39)70-71-55)48(67-44)35-24-23-34(63-7)26-37(35)64-8/h9-24,26,29,38,40,42-45,47-48,58,62H,25,27-28,55H2,1-8H3/t29-,38-,40+,42-,43+,44?,45-,47-,48?,52+,53-,54+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 1009.14 g/mol, XLogP of 6.96, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S)-3-(2-aminoperoxyphenyl)sulfanyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 58624947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).