methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate

C25H36F2O3 — CID 123297805

IUPACmethyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate
SMILESCOC(=O)C(F)(F)CC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C25H36F2O3/c1-15(14-25(26,27)22(29)30-4)19-7-8-20-18-6-5-16-13-17(28)9-11-23(16,2)21(18)10-12-24(19,20)3/h5,15,18-21H,6-14H2,1-4H3
InChIKeySHGKXKCFLCMTDM-UHFFFAOYSA-N
MW422.56 g/mol
LogP5.97
Rot. Bonds4

About methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate

methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate (PubChem CID 123297805) has the molecular formula C25H36F2O3 and a molecular weight of 422.56 g/mol. Its IUPAC name is methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate.

Molecular Properties

Compound Namemethyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate
PubChem CID123297805
Molecular FormulaC25H36F2O3
Molecular Weight422.56 g/mol
Exact Mass422.26
IUPAC Namemethyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate
SMILESCOC(=O)C(F)(F)CC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C25H36F2O3/c1-15(14-25(26,27)22(29)30-4)19-7-8-20-18-6-5-16-13-17(28)9-11-23(16,2)21(18)10-12-24(19,20)3/h5,15,18-21H,6-14H2,1-4H3
InChIKeySHGKXKCFLCMTDM-UHFFFAOYSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate?
The IUPAC name of methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate (CID 123297805) is methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate.
What is the SMILES notation for methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate?
The canonical SMILES for methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate is COC(=O)C(F)(F)CC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C.
What is the InChIKey of methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate?
The InChIKey is SHGKXKCFLCMTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O3/c1-15(14-25(26,27)22(29)30-4)19-7-8-20-18-6-5-16-13-17(28)9-11-23(16,2)21(18)10-12-24(19,20)3/h5,15,18-21H,6-14H2,1-4H3.
What are the key properties of methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate?
methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate has a molecular weight of 422.56 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate is sourced from PubChem (CID 123297805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).