[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C50H55Cl6NO17 — CID 10796328

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESC=C(C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]3(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C50H55Cl6NO17/c1-25-30(69-39(60)26(2)34(28-16-12-10-13-17-28)57-41(62)74-44(4,5)6)21-48(65)38(72-40(61)29-18-14-11-15-19-29)36-46(9,37(59)35(33(25)45(48,7)8)71-43(64)68-24-50(54,55)56)31(70-42(63)67-23-49(51,52)53)20-32-47(36,22-66-32)73-27(3)58/h10-19,30-32,34-36,38,65H,2,20-24H2,1,3-9H3,(H,57,62)/t30-,31-,32+,34+,35+,36-,38-,46+,47-,48+/m0/s1
InChIKeyAJWCOWMFXCUOQM-DCKZHCFRSA-N
MW1154.70 g/mol
LogP9.52
Rot. Bonds12

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10796328) has the molecular formula C50H55Cl6NO17 and a molecular weight of 1154.70 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID10796328
Molecular FormulaC50H55Cl6NO17
Molecular Weight1154.70 g/mol
Exact Mass1151.16
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESC=C(C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]3(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C50H55Cl6NO17/c1-25-30(69-39(60)26(2)34(28-16-12-10-13-17-28)57-41(62)74-44(4,5)6)21-48(65)38(72-40(61)29-18-14-11-15-19-29)36-46(9,37(59)35(33(25)45(48,7)8)71-43(64)68-24-50(54,55)56)31(70-42(63)67-23-49(51,52)53)20-32-47(36,22-66-32)73-27(3)58/h10-19,30-32,34-36,38,65H,2,20-24H2,1,3-9H3,(H,57,62)/t30-,31-,32+,34+,35+,36-,38-,46+,47-,48+/m0/s1
InChIKeyAJWCOWMFXCUOQM-DCKZHCFRSA-N
XLogP9.52
TPSA234.82 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.70
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,3S,4S,7R,10S)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 138107734
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11768343
[(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 131700457
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10931120
[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 46783161
tert-butyl (4S,5S)-5-[2-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-2-oxoethyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 10441381
CID 76808405
CID 76808405
[(1S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 134694677
[(1R,2S,3S,4R,7S,9R,10S,12S,15S)-4-acetyloxy-1-hydroxy-15-[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124929094
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10876685
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 44544241
[(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate
CID 162042046

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10796328) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is C=C(C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]3(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is AJWCOWMFXCUOQM-DCKZHCFRSA-N. The full InChI is InChI=1S/C50H55Cl6NO17/c1-25-30(69-39(60)26(2)34(28-16-12-10-13-17-28)57-41(62)74-44(4,5)6)21-48(65)38(72-40(61)29-18-14-11-15-19-29)36-46(9,37(59)35(33(25)45(48,7)8)71-43(64)68-24-50(54,55)56)31(70-42(63)67-23-49(51,52)53)20-32-47(36,22-66-32)73-27(3)58/h10-19,30-32,34-36,38,65H,2,20-24H2,1,3-9H3,(H,57,62)/t30-,31-,32+,34+,35+,36-,38-,46+,47-,48+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1154.70 g/mol, XLogP of 9.52, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoyloxy]-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 10796328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).