[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C195H208Cl9FN4O60 — CID 159909906

IUPAC[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)C23C[C@H]2CC2OC[C@@]2(OC(C)=O)C3C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(O)[C@@H](NC(=O)C(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@]2(C)C(F)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C50H51Cl3FNO15.C50H52Cl3NO16.C50H50Cl3NO15.C45H55NO14/c1-26-32(67-44(61)38(68-45(62)65-25-50(51,52)53)36(29-16-10-7-11-17-29)55-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,33(54)22-34-48(39,24-64-34)70-28(3)57)40(58)37(66-27(2)56)35(26)46(49,4)5;1-26-32(67-44(61)38(68-45(62)65-25-50(51,52)53)36(29-16-10-7-11-17-29)54-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,33(57)22-34-48(39,24-64-34)70-28(3)56)40(58)37(66-27(2)55)35(26)46(49,4)5;1-26-33(66-44(60)38(67-45(61)64-25-50(51,52)53)36(29-15-9-6-10-16-29)54-42(58)30-17-11-7-12-18-30)23-49(62)41(68-43(59)31-19-13-8-14-20-31)39-47(40(57)37(65-27(2)55)35(26)46(49,4)5)22-32(47)21-34-48(39,24-63-34)69-28(3)56;1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h7-21,32-34,36-39,41,63H,22-25H2,1-6H3,(H,55,59);7-21,32-34,36-39,41,57,63H,22-25H2,1-6H3,(H,54,59);6-20,32-34,36-39,41,62H,21-25H2,1-5H3,(H,54,58);10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t32?,33?,34?,36-,37+,38?,39?,41?,47+,48-,49+;32?,33-,34?,36-,37+,38?,39?,41?,47+,48-,49+;32-,33?,34?,36+,37-,38?,39?,41?,47?,48+,49-;28?,29-,30?,32-,33?,34+,35?,37?,43+,44-,45+/m0010/s1
InChIKeyNXBCNSVOYASLHF-DXVLKDDISA-N
MW3905.85 g/mol
LogP23.88
Rot. Bonds45

About [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 159909906) has the molecular formula C195H208Cl9FN4O60 and a molecular weight of 3905.85 g/mol. Its IUPAC name is [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID159909906
Molecular FormulaC195H208Cl9FN4O60
Molecular Weight3905.85 g/mol
Exact Mass3899.05
IUPAC Name[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)C23C[C@H]2CC2OC[C@@]2(OC(C)=O)C3C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(O)[C@@H](NC(=O)C(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@]2(C)C(F)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C50H51Cl3FNO15.C50H52Cl3NO16.C50H50Cl3NO15.C45H55NO14/c1-26-32(67-44(61)38(68-45(62)65-25-50(51,52)53)36(29-16-10-7-11-17-29)55-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,33(54)22-34-48(39,24-64-34)70-28(3)57)40(58)37(66-27(2)56)35(26)46(49,4)5;1-26-32(67-44(61)38(68-45(62)65-25-50(51,52)53)36(29-16-10-7-11-17-29)54-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,33(57)22-34-48(39,24-64-34)70-28(3)56)40(58)37(66-27(2)55)35(26)46(49,4)5;1-26-33(66-44(60)38(67-45(61)64-25-50(51,52)53)36(29-15-9-6-10-16-29)54-42(58)30-17-11-7-12-18-30)23-49(62)41(68-43(59)31-19-13-8-14-20-31)39-47(40(57)37(65-27(2)55)35(26)46(49,4)5)22-32(47)21-34-48(39,24-63-34)69-28(3)56;1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h7-21,32-34,36-39,41,63H,22-25H2,1-6H3,(H,55,59);7-21,32-34,36-39,41,57,63H,22-25H2,1-6H3,(H,54,59);6-20,32-34,36-39,41,62H,21-25H2,1-5H3,(H,54,58);10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t32?,33?,34?,36-,37+,38?,39?,41?,47+,48-,49+;32?,33-,34?,36-,37+,38?,39?,41?,47+,48-,49+;32-,33?,34?,36+,37-,38?,39?,41?,47?,48+,49-;28?,29-,30?,32-,33?,34+,35?,37?,43+,44-,45+/m0010/s1
InChIKeyNXBCNSVOYASLHF-DXVLKDDISA-N
XLogP23.88
TPSA890.60 Ų
H-Bond Donors11
H-Bond Acceptors60
Rotatable Bonds45
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003905.85
LogP ≤ 523.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1060

Analyze [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159909907
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10056654
carbonochloridic acid;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 87446205
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 126761000
[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91122402
[(1R,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 6604814
[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58460861
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11506104
[(1R,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91885464
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 45489039
[(1R,4S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 171036874
[(1R,2R,3S,4R,9R,10R,12S,15R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90057663

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 159909906) is [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)C23C[C@H]2CC2OC[C@@]2(OC(C)=O)C3C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(O)[C@@H](NC(=O)C(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@]2(C)C(F)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is NXBCNSVOYASLHF-DXVLKDDISA-N. The full InChI is InChI=1S/C50H51Cl3FNO15.C50H52Cl3NO16.C50H50Cl3NO15.C45H55NO14/c1-26-32(67-44(61)38(68-45(62)65-25-50(51,52)53)36(29-16-10-7-11-17-29)55-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,33(54)22-34-48(39,24-64-34)70-28(3)57)40(58)37(66-27(2)56)35(26)46(49,4)5;1-26-32(67-44(61)38(68-45(62)65-25-50(51,52)53)36(29-16-10-7-11-17-29)54-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,33(57)22-34-48(39,24-64-34)70-28(3)56)40(58)37(66-27(2)55)35(26)46(49,4)5;1-26-33(66-44(60)38(67-45(61)64-25-50(51,52)53)36(29-15-9-6-10-16-29)54-42(58)30-17-11-7-12-18-30)23-49(62)41(68-43(59)31-19-13-8-14-20-31)39-47(40(57)37(65-27(2)55)35(26)46(49,4)5)22-32(47)21-34-48(39,24-63-34)69-28(3)56;1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h7-21,32-34,36-39,41,63H,22-25H2,1-6H3,(H,55,59);7-21,32-34,36-39,41,57,63H,22-25H2,1-6H3,(H,54,59);6-20,32-34,36-39,41,62H,21-25H2,1-5H3,(H,54,58);10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t32?,33?,34?,36-,37+,38?,39?,41?,47+,48-,49+;32?,33-,34?,36-,37+,38?,39?,41?,47+,48-,49+;32-,33?,34?,36+,37-,38?,39?,41?,47?,48+,49-;28?,29-,30?,32-,33?,34+,35?,37?,43+,44-,45+/m0010/s1.
What are the key properties of [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 3905.85 g/mol, XLogP of 23.88, 45 rotatable bonds, 11 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-9-fluoro-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,9S,13R)-4,13-diacetyloxy-16-[(3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 159909906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).