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

C29H42FNO2 — CID 145443020

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

(8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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 145443020) has the molecular formula C29H42FNO2 and a molecular weight of 455.66 g/mol. Its IUPAC name is (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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: (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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: 145443020
• Molecular Formula: C29H42FNO2
• Molecular Weight: 455.66 g/mol
• Exact Mass: 455.32
• IUPAC Name: (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CCOCC1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)NCc2ccc(F)cc2)C1
• InChI: InChI=1S/C29H42FNO2/c1-3-33-18-20-6-10-23-21(16-20)7-11-25-24(23)14-15-29(2)26(25)12-13-27(29)28(32)31-17-19-4-8-22(30)9-5-19/h4-5,8-9,20-21,23-27H,3,6-7,10-18H2,1-2H3,(H,31,32)/t20?,21?,23-,24?,25+,26?,27+,29-/m0/s1
• InChIKey: GKDZVLQWUMOOTH-SCWMHAKYSA-N
• XLogP: 6.36
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.66
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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 (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 145443020) is (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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 (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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 (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is CCOCC1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)NCc2ccc(F)cc2)C1.

What is the InChIKey of (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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 GKDZVLQWUMOOTH-SCWMHAKYSA-N. The full InChI is InChI=1S/C29H42FNO2/c1-3-33-18-20-6-10-23-21(16-20)7-11-25-24(23)14-15-29(2)26(25)12-13-27(29)28(32)31-17-19-4-8-22(30)9-5-19/h4-5,8-9,20-21,23-27H,3,6-7,10-18H2,1-2H3,(H,31,32)/t20?,21?,23-,24?,25+,26?,27+,29-/m0/s1.

What are the key properties of (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?

(8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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 455.66 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-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 145443020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).