ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate

C25H30F2O4 — CID 134961402

IUPACethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/COc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@@H]21
InChIInChI=1S/C25H30F2O4/c1-3-30-23(29)25(26,27)12-4-14-31-17-6-8-18-16(15-17)5-7-20-19(18)11-13-24(2)21(20)9-10-22(24)28/h4,6,8,12,15,19-21H,3,5,7,9-11,13-14H2,1-2H3/b12-4+/t19-,20-,21+,24+/m0/s1
InChIKeyXYIAWPUYBCJYCK-VZPQBJGOSA-N
MW432.51 g/mol
LogP5.25
Rot. Bonds6

About ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate

ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate (PubChem CID 134961402) has the molecular formula C25H30F2O4 and a molecular weight of 432.51 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate
PubChem CID134961402
Molecular FormulaC25H30F2O4
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Nameethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/COc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@@H]21
InChIInChI=1S/C25H30F2O4/c1-3-30-23(29)25(26,27)12-4-14-31-17-6-8-18-16(15-17)5-7-20-19(18)11-13-24(2)21(20)9-10-22(24)28/h4,6,8,12,15,19-21H,3,5,7,9-11,13-14H2,1-2H3/b12-4+/t19-,20-,21+,24+/m0/s1
InChIKeyXYIAWPUYBCJYCK-VZPQBJGOSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate (CID 134961402) is ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate is CCOC(=O)C(F)(F)/C=C/COc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@@H]21.
What is the InChIKey of ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate?
The InChIKey is XYIAWPUYBCJYCK-VZPQBJGOSA-N. The full InChI is InChI=1S/C25H30F2O4/c1-3-30-23(29)25(26,27)12-4-14-31-17-6-8-18-16(15-17)5-7-20-19(18)11-13-24(2)21(20)9-10-22(24)28/h4,6,8,12,15,19-21H,3,5,7,9-11,13-14H2,1-2H3/b12-4+/t19-,20-,21+,24+/m0/s1.
What are the key properties of ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate?
ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate has a molecular weight of 432.51 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-5-[[(8S,9R,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]pent-3-enoate is sourced from PubChem (CID 134961402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).