methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate

C34H40FNO8 — CID 91234678

IUPACmethyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate
SMILESCOC(=O)[C@@]1(OC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C34H40FNO8/c1-18-14-22-23-16-25(35)24-15-21(37)12-13-31(24,5)34(23)26(42-34)17-32(22,6)33(18,28(39)41-7)43-27(38)19-8-10-20(11-9-19)36-29(40)44-30(2,3)4/h8-13,15,18,22-23,25-26H,14,16-17H2,1-7H3,(H,36,40)/t18-,22?,23?,25+,26+,31+,32+,33+,34-/m1/s1
InChIKeyJYYLXPYBSFGXMF-RMPMIOGESA-N
MW609.69 g/mol
LogP5.74
Rot. Bonds4

About methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate

methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate (PubChem CID 91234678) has the molecular formula C34H40FNO8 and a molecular weight of 609.69 g/mol. Its IUPAC name is methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate
PubChem CID91234678
Molecular FormulaC34H40FNO8
Molecular Weight609.69 g/mol
Exact Mass609.27
IUPAC Namemethyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate
SMILESCOC(=O)[C@@]1(OC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C34H40FNO8/c1-18-14-22-23-16-25(35)24-15-21(37)12-13-31(24,5)34(23)26(42-34)17-32(22,6)33(18,28(39)41-7)43-27(38)19-8-10-20(11-9-19)36-29(40)44-30(2,3)4/h8-13,15,18,22-23,25-26H,14,16-17H2,1-7H3,(H,36,40)/t18-,22?,23?,25+,26+,31+,32+,33+,34-/m1/s1
InChIKeyJYYLXPYBSFGXMF-RMPMIOGESA-N
XLogP5.74
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate?
The IUPAC name of methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate (CID 91234678) is methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate.
What is the SMILES notation for methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate?
The canonical SMILES for methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate is COC(=O)[C@@]1(OC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C.
What is the InChIKey of methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate?
The InChIKey is JYYLXPYBSFGXMF-RMPMIOGESA-N. The full InChI is InChI=1S/C34H40FNO8/c1-18-14-22-23-16-25(35)24-15-21(37)12-13-31(24,5)34(23)26(42-34)17-32(22,6)33(18,28(39)41-7)43-27(38)19-8-10-20(11-9-19)36-29(40)44-30(2,3)4/h8-13,15,18,22-23,25-26H,14,16-17H2,1-7H3,(H,36,40)/t18-,22?,23?,25+,26+,31+,32+,33+,34-/m1/s1.
What are the key properties of methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate?
methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate has a molecular weight of 609.69 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate is sourced from PubChem (CID 91234678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).