(3R,5R,6E,10R,13R,14S,17S)-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 172954081

IUPAC(3R,5R,6E,10R,13R,14S,17S)-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
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)NCC(F)F)CC[C@@]23O)[C@@]2(C)CC(O)[C@H](O)C[C@@H]12
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/b28-18+/t13?,14-,15?,17+,19-,20?,22-,23-,24-/m1/s1
InChIKeyXMQGVPFGFDASBV-UWUBHQDISA-N
MW456.57 g/mol
LogP2.87
Rot. Bonds5

About (3R,5R,6E,10R,13R,14S,17S)-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

(3R,5R,6E,10R,13R,14S,17S)-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 172954081) has the molecular formula C24H38F2N2O4 and a molecular weight of 456.57 g/mol. Its IUPAC name is (3R,5R,6E,10R,13R,14S,17S)-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 Name(3R,5R,6E,10R,13R,14S,17S)-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 CID172954081
Molecular FormulaC24H38F2N2O4
Molecular Weight456.57 g/mol
Exact Mass456.28
IUPAC Name(3R,5R,6E,10R,13R,14S,17S)-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
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)NCC(F)F)CC[C@@]23O)[C@@]2(C)CC(O)[C@H](O)C[C@@H]12
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/b28-18+/t13?,14-,15?,17+,19-,20?,22-,23-,24-/m1/s1
InChIKeyXMQGVPFGFDASBV-UWUBHQDISA-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 (3R,5R,6E,10R,13R,14S,17S)-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 (3R,5R,6E,10R,13R,14S,17S)-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 (3R,5R,6E,10R,13R,14S,17S)-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 172954081) is (3R,5R,6E,10R,13R,14S,17S)-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 (3R,5R,6E,10R,13R,14S,17S)-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 (3R,5R,6E,10R,13R,14S,17S)-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 CO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)NCC(F)F)CC[C@@]23O)[C@@]2(C)CC(O)[C@H](O)C[C@@H]12.
What is the InChIKey of (3R,5R,6E,10R,13R,14S,17S)-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-UWUBHQDISA-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/b28-18+/t13?,14-,15?,17+,19-,20?,22-,23-,24-/m1/s1.
What are the key properties of (3R,5R,6E,10R,13R,14S,17S)-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?
(3R,5R,6E,10R,13R,14S,17S)-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 (3R,5R,6E,10R,13R,14S,17S)-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 172954081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).