(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C26H36FNO3 — CID 53322538

IUPAC(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(C(=O)O)c4F)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C26H36FNO3/c1-14(2)28(15(3)4)24(29)22-11-10-21-18-7-8-19-16(17(18)12-13-26(21,22)5)6-9-20(23(19)27)25(30)31/h6,9,14-15,17-18,21-22H,7-8,10-13H2,1-5H3,(H,30,31)/t17-,18-,21+,22-,26+/m1/s1
InChIKeyAFYZMYCLFAICHU-SGNNQLCQSA-N
MW429.58 g/mol
LogP5.64
Rot. Bonds4

About (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 53322538) has the molecular formula C26H36FNO3 and a molecular weight of 429.58 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID53322538
Molecular FormulaC26H36FNO3
Molecular Weight429.58 g/mol
Exact Mass429.27
IUPAC Name(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(C(=O)O)c4F)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C26H36FNO3/c1-14(2)28(15(3)4)24(29)22-11-10-21-18-7-8-19-16(17(18)12-13-26(21,22)5)6-9-20(23(19)27)25(30)31/h6,9,14-15,17-18,21-22H,7-8,10-13H2,1-5H3,(H,30,31)/t17-,18-,21+,22-,26+/m1/s1
InChIKeyAFYZMYCLFAICHU-SGNNQLCQSA-N
XLogP5.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid 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 (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 53322538) is (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(C(=O)O)c4F)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is AFYZMYCLFAICHU-SGNNQLCQSA-N. The full InChI is InChI=1S/C26H36FNO3/c1-14(2)28(15(3)4)24(29)22-11-10-21-18-7-8-19-16(17(18)12-13-26(21,22)5)6-9-20(23(19)27)25(30)31/h6,9,14-15,17-18,21-22H,7-8,10-13H2,1-5H3,(H,30,31)/t17-,18-,21+,22-,26+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 429.58 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 53322538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).