(17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

C31H46FNO2 — CID 145442921

IUPAC(17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOCC1CCC2C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)NC(CC)c2ccc(F)cc2)C1
InChIInChI=1S/C31H46FNO2/c1-4-29(21-7-10-23(32)11-8-21)33-30(34)28-15-14-27-26-13-9-22-18-20(19-35-5-2)6-12-24(22)25(26)16-17-31(27,28)3/h7-8,10-11,20,22,24-29H,4-6,9,12-19H2,1-3H3,(H,33,34)/t20?,22?,24?,25?,26?,27?,28-,29?,31?/m1/s1
InChIKeyARELWCDHECHFKQ-PYBQRLOSSA-N
MW483.71 g/mol
LogP7.31
Rot. Bonds7

About (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

(17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 145442921) has the molecular formula C31H46FNO2 and a molecular weight of 483.71 g/mol. Its IUPAC name is (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID145442921
Molecular FormulaC31H46FNO2
Molecular Weight483.71 g/mol
Exact Mass483.35
IUPAC Name(17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOCC1CCC2C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)NC(CC)c2ccc(F)cc2)C1
InChIInChI=1S/C31H46FNO2/c1-4-29(21-7-10-23(32)11-8-21)33-30(34)28-15-14-27-26-13-9-22-18-20(19-35-5-2)6-12-24(22)25(26)16-17-31(27,28)3/h7-8,10-11,20,22,24-29H,4-6,9,12-19H2,1-3H3,(H,33,34)/t20?,22?,24?,25?,26?,27?,28-,29?,31?/m1/s1
InChIKeyARELWCDHECHFKQ-PYBQRLOSSA-N
XLogP7.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.71
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 59783393
(3alpha,5beta,7alpha,8xi,12alpha)-N-benzyl-3,7,12-trihydroxycholan-24-amide
CID 71692073
US20230322846, Example 42
CID 146628694
US20230322846, Example 116
CID 167349886
US20230322846, Example 103
CID 169292401
US20230322846, Example 134
CID 169292407
US20230322846, Example 113
CID 169292413
US20230322846, Example 132
CID 169292425
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 127041995
[(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl] acetate
CID 162666630
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-benzyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 10165960
US20230322846, Example 117
CID 167349882

Frequently Asked Questions

What is the IUPAC name of (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 145442921) is (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is CCOCC1CCC2C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)NC(CC)c2ccc(F)cc2)C1.
What is the InChIKey of (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is ARELWCDHECHFKQ-PYBQRLOSSA-N. The full InChI is InChI=1S/C31H46FNO2/c1-4-29(21-7-10-23(32)11-8-21)33-30(34)28-15-14-27-26-13-9-22-18-20(19-35-5-2)6-12-24(22)25(26)16-17-31(27,28)3/h7-8,10-11,20,22,24-29H,4-6,9,12-19H2,1-3H3,(H,33,34)/t20?,22?,24?,25?,26?,27?,28-,29?,31?/m1/s1.
What are the key properties of (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 483.71 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-3-(ethoxymethyl)-N-[1-(4-fluorophenyl)propyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 145442921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).