(16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

C36H43FN2O6 — CID 174309368

IUPAC(16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1[C@H](OC(O)c2c(C)ccc(OCc3cccc(N)c3)c2F)CC2C1(C)CC(O)C1C3(C)C=CC(=O)C=C3CCC12N
InChIInChI=1S/C36H43FN2O6/c1-19-8-9-26(44-18-21-6-5-7-23(38)14-21)31(37)29(19)33(43)45-27-16-28-35(4,30(27)20(2)40)17-25(42)32-34(3)12-11-24(41)15-22(34)10-13-36(28,32)39/h5-9,11-12,14-15,25,27-28,30,32-33,42-43H,10,13,16-18,38-39H2,1-4H3/t25?,27-,28?,30?,32?,33?,34?,35?,36?/m1/s1
InChIKeyBHYBFLYSOMTFAB-HSUMMFHKSA-N
MW618.75 g/mol
LogP4.85
Rot. Bonds7

About (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

(16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 174309368) has the molecular formula C36H43FN2O6 and a molecular weight of 618.75 g/mol. Its IUPAC name is (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID174309368
Molecular FormulaC36H43FN2O6
Molecular Weight618.75 g/mol
Exact Mass618.31
IUPAC Name(16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1[C@H](OC(O)c2c(C)ccc(OCc3cccc(N)c3)c2F)CC2C1(C)CC(O)C1C3(C)C=CC(=O)C=C3CCC12N
InChIInChI=1S/C36H43FN2O6/c1-19-8-9-26(44-18-21-6-5-7-23(38)14-21)31(37)29(19)33(43)45-27-16-28-35(4,30(27)20(2)40)17-25(42)32-34(3)12-11-24(41)15-22(34)10-13-36(28,32)39/h5-9,11-12,14-15,25,27-28,30,32-33,42-43H,10,13,16-18,38-39H2,1-4H3/t25?,27-,28?,30?,32?,33?,34?,35?,36?/m1/s1
InChIKeyBHYBFLYSOMTFAB-HSUMMFHKSA-N
XLogP4.85
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 174309368) is (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC(=O)C1[C@H](OC(O)c2c(C)ccc(OCc3cccc(N)c3)c2F)CC2C1(C)CC(O)C1C3(C)C=CC(=O)C=C3CCC12N.
What is the InChIKey of (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is BHYBFLYSOMTFAB-HSUMMFHKSA-N. The full InChI is InChI=1S/C36H43FN2O6/c1-19-8-9-26(44-18-21-6-5-7-23(38)14-21)31(37)29(19)33(43)45-27-16-28-35(4,30(27)20(2)40)17-25(42)32-34(3)12-11-24(41)15-22(34)10-13-36(28,32)39/h5-9,11-12,14-15,25,27-28,30,32-33,42-43H,10,13,16-18,38-39H2,1-4H3/t25?,27-,28?,30?,32?,33?,34?,35?,36?/m1/s1.
What are the key properties of (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 618.75 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-17-acetyl-8-amino-16-[[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-hydroxymethoxy]-11-hydroxy-10,13-dimethyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 174309368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).