2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate

C37H37Cl3N4O12S — CID 59512662

IUPAC2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate
SMILESC=CCOC(=O)N[C@H]1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C(=O)OCC(Cl)(Cl)Cl)OCO4
InChIInChI=1S/C37H37Cl3N4O12S/c1-6-7-51-35(48)42-19-12-57-33-25-24(32-31(54-14-55-32)16(3)30(25)56-17(4)45)22(11-52-34(19)47)43-21(10-41)20-9-18-8-15(2)29(50-5)28(46)23(18)26(27(33)43)44(20)36(49)53-13-37(38,39)40/h6,8,19-22,26-27,33,46H,1,7,9,11-14H2,2-5H3,(H,42,48)/t19-,20-,21-,22-,26+,27+,33+/m0/s1
InChIKeyRDBXOUYKBGVWKW-JBGKMCSDSA-N
MW868.14 g/mol
LogP5.39
Rot. Bonds6

About 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate

2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate (PubChem CID 59512662) has the molecular formula C37H37Cl3N4O12S and a molecular weight of 868.14 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate
PubChem CID59512662
Molecular FormulaC37H37Cl3N4O12S
Molecular Weight868.14 g/mol
Exact Mass866.12
IUPAC Name2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate
SMILESC=CCOC(=O)N[C@H]1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C(=O)OCC(Cl)(Cl)Cl)OCO4
InChIInChI=1S/C37H37Cl3N4O12S/c1-6-7-51-35(48)42-19-12-57-33-25-24(32-31(54-14-55-32)16(3)30(25)56-17(4)45)22(11-52-34(19)47)43-21(10-41)20-9-18-8-15(2)29(50-5)28(46)23(18)26(27(33)43)44(20)36(49)53-13-37(38,39)40/h6,8,19-22,26-27,33,46H,1,7,9,11-14H2,2-5H3,(H,42,48)/t19-,20-,21-,22-,26+,27+,33+/m0/s1
InChIKeyRDBXOUYKBGVWKW-JBGKMCSDSA-N
XLogP5.39
TPSA195.42 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.14
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate with MolForge

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Related Compounds

chloro(trimethyl)silane;[(1R,3R,11S,12R,14R,26S)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R,26S)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 160634938
[(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 58858571
[(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 91528436
[(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 173496660
[(1R,3R,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 89037770
[(2R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 70668518
[(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 173472016
[(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 89240201
[(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;1-methylpyridin-1-ium-4-carbaldehyde
CID 90957913
[(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;methane;2-oxochromene-3-carboxylic acid
CID 158680917
[(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 173489906
[(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 173471850

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate (CID 59512662) is 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate is C=CCOC(=O)N[C@H]1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C(=O)OCC(Cl)(Cl)Cl)OCO4.
What is the InChIKey of 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate?
The InChIKey is RDBXOUYKBGVWKW-JBGKMCSDSA-N. The full InChI is InChI=1S/C37H37Cl3N4O12S/c1-6-7-51-35(48)42-19-12-57-33-25-24(32-31(54-14-55-32)16(3)30(25)56-17(4)45)22(11-52-34(19)47)43-21(10-41)20-9-18-8-15(2)29(50-5)28(46)23(18)26(27(33)43)44(20)36(49)53-13-37(38,39)40/h6,8,19-22,26-27,33,46H,1,7,9,11-14H2,2-5H3,(H,42,48)/t19-,20-,21-,22-,26+,27+,33+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate?
2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate has a molecular weight of 868.14 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (1R,2R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-30-carboxylate is sourced from PubChem (CID 59512662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).