(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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

C25H41FN2O4 — CID 138511473

IUPAC(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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(C)F)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C25H41FN2O4/c1-14(26)13-27-15(2)16-7-9-25(31)18-10-20(28-32-5)19-11-21(29)22(30)12-23(19,3)17(18)6-8-24(16,25)4/h10,14-17,19,21-22,27,29-31H,6-9,11-13H2,1-5H3/b28-20+/t14?,15?,16-,17?,19+,21-,22+,23-,24-,25-/m1/s1
InChIKeyZIYGXNQLXJFMEZ-ZRQKLGAUSA-N
MW452.61 g/mol
LogP2.96
Rot. Bonds5

About (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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

(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 138511473) has the molecular formula C25H41FN2O4 and a molecular weight of 452.61 g/mol. Its IUPAC name is (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 CID138511473
Molecular FormulaC25H41FN2O4
Molecular Weight452.61 g/mol
Exact Mass452.31
IUPAC Name(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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(C)F)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C25H41FN2O4/c1-14(26)13-27-15(2)16-7-9-25(31)18-10-20(28-32-5)19-11-21(29)22(30)12-23(19,3)17(18)6-8-24(16,25)4/h10,14-17,19,21-22,27,29-31H,6-9,11-13H2,1-5H3/b28-20+/t14?,15?,16-,17?,19+,21-,22+,23-,24-,25-/m1/s1
InChIKeyZIYGXNQLXJFMEZ-ZRQKLGAUSA-N
XLogP2.96
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 52.96
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 (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 138511473) is (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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(C)F)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12.
What is the InChIKey of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 ZIYGXNQLXJFMEZ-ZRQKLGAUSA-N. The full InChI is InChI=1S/C25H41FN2O4/c1-14(26)13-27-15(2)16-7-9-25(31)18-10-20(28-32-5)19-11-21(29)22(30)12-23(19,3)17(18)6-8-24(16,25)4/h10,14-17,19,21-22,27,29-31H,6-9,11-13H2,1-5H3/b28-20+/t14?,15?,16-,17?,19+,21-,22+,23-,24-,25-/m1/s1.
What are the key properties of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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?
(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 452.61 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)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 138511473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).