[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate

C39H43FO9 — CID 162647155

IUPAC[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)/C=C/c4ccc(F)cc4)C=CC(=O)[C@]35C)[C@]12O
InChIInChI=1S/C39H43FO9/c1-20-17-29(47-35(44)21(20)2)22(3)27-18-32(46-23(4)41)38(45)28-19-33-39(49-33)31(48-34(43)14-9-24-7-10-25(40)11-8-24)13-12-30(42)37(39,6)26(28)15-16-36(27,38)5/h7-14,18,22,26,28-29,31-33,45H,15-17,19H2,1-6H3/b14-9+/t22-,26-,28+,29+,31-,32-,33+,36+,37-,38-,39+/m0/s1
InChIKeyIOMUDRGLLYQCQM-ZVJRMWNESA-N
MW674.76 g/mol
LogP5.36
Rot. Bonds6

About [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate

[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 162647155) has the molecular formula C39H43FO9 and a molecular weight of 674.76 g/mol. Its IUPAC name is [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID162647155
Molecular FormulaC39H43FO9
Molecular Weight674.76 g/mol
Exact Mass674.29
IUPAC Name[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)/C=C/c4ccc(F)cc4)C=CC(=O)[C@]35C)[C@]12O
InChIInChI=1S/C39H43FO9/c1-20-17-29(47-35(44)21(20)2)22(3)27-18-32(46-23(4)41)38(45)28-19-33-39(49-33)31(48-34(43)14-9-24-7-10-25(40)11-8-24)13-12-30(42)37(39,6)26(28)15-16-36(27,38)5/h7-14,18,22,26,28-29,31-33,45H,15-17,19H2,1-6H3/b14-9+/t22-,26-,28+,29+,31-,32-,33+,36+,37-,38-,39+/m0/s1
InChIKeyIOMUDRGLLYQCQM-ZVJRMWNESA-N
XLogP5.36
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 162647155) is [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)/C=C/c4ccc(F)cc4)C=CC(=O)[C@]35C)[C@]12O.
What is the InChIKey of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is IOMUDRGLLYQCQM-ZVJRMWNESA-N. The full InChI is InChI=1S/C39H43FO9/c1-20-17-29(47-35(44)21(20)2)22(3)27-18-32(46-23(4)41)38(45)28-19-33-39(49-33)31(48-34(43)14-9-24-7-10-25(40)11-8-24)13-12-30(42)37(39,6)26(28)15-16-36(27,38)5/h7-14,18,22,26,28-29,31-33,45H,15-17,19H2,1-6H3/b14-9+/t22-,26-,28+,29+,31-,32-,33+,36+,37-,38-,39+/m0/s1.
What are the key properties of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 674.76 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 162647155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).