17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol

C24H38F2N2O4 — CID 123666323

IUPAC17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
SMILESCON=C1C=C2C(CCC3(C)C(C(C)NCC(F)F)CCC23O)C2(C)CC(O)C(O)CC12
InChIInChI=1S/C24H38F2N2O4/c1-13(27-12-21(25)26)14-6-8-24(31)16-9-18(28-32-4)17-10-19(29)20(30)11-22(17,2)15(16)5-7-23(14,24)3/h9,13-15,17,19-21,27,29-31H,5-8,10-12H2,1-4H3
InChIKeyXMQGVPFGFDASBV-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.87
Rot. Bonds5

About 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol

17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol (PubChem CID 123666323) has the molecular formula C24H38F2N2O4 and a molecular weight of 456.57 g/mol. Its IUPAC name is 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol.

Molecular Properties

Compound Name17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
PubChem CID123666323
Molecular FormulaC24H38F2N2O4
Molecular Weight456.57 g/mol
Exact Mass456.28
IUPAC Name17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
SMILESCON=C1C=C2C(CCC3(C)C(C(C)NCC(F)F)CCC23O)C2(C)CC(O)C(O)CC12
InChIInChI=1S/C24H38F2N2O4/c1-13(27-12-21(25)26)14-6-8-24(31)16-9-18(28-32-4)17-10-19(29)20(30)11-22(17,2)15(16)5-7-23(14,24)3/h9,13-15,17,19-21,27,29-31H,5-8,10-12H2,1-4H3
InChIKeyXMQGVPFGFDASBV-UHFFFAOYSA-N
XLogP2.87
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The IUPAC name of 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol (CID 123666323) is 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol.
What is the SMILES notation for 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The canonical SMILES for 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol is CON=C1C=C2C(CCC3(C)C(C(C)NCC(F)F)CCC23O)C2(C)CC(O)C(O)CC12.
What is the InChIKey of 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The InChIKey is XMQGVPFGFDASBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2N2O4/c1-13(27-12-21(25)26)14-6-8-24(31)16-9-18(28-32-4)17-10-19(29)20(30)11-22(17,2)15(16)5-7-23(14,24)3/h9,13-15,17,19-21,27,29-31H,5-8,10-12H2,1-4H3.
What are the key properties of 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol has a molecular weight of 456.57 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol is sourced from PubChem (CID 123666323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).