4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide

C36H50FNO5 — CID 90922779

IUPAC4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccc(C(=O)N(CCCCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1
InChIInChI=1S/C36H50FNO5/c1-4-43-28-13-10-24(11-14-28)35(41)38(19-20-42-3)18-8-6-5-7-9-25-21-26-22-27(39)12-15-29(26)34-31(37)23-36(2)30(33(25)34)16-17-32(36)40/h10-15,22,25,30-34,39-40H,4-9,16-21,23H2,1-3H3/t25?,30?,31?,32?,33?,34?,36-/m0/s1
InChIKeyQGNUMCSPKHRALY-WNQYGUBASA-N
MW595.80 g/mol
LogP6.92
Rot. Bonds13

About 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide

4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide (PubChem CID 90922779) has the molecular formula C36H50FNO5 and a molecular weight of 595.80 g/mol. Its IUPAC name is 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide
PubChem CID90922779
Molecular FormulaC36H50FNO5
Molecular Weight595.80 g/mol
Exact Mass595.37
IUPAC Name4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccc(C(=O)N(CCCCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1
InChIInChI=1S/C36H50FNO5/c1-4-43-28-13-10-24(11-14-28)35(41)38(19-20-42-3)18-8-6-5-7-9-25-21-26-22-27(39)12-15-29(26)34-31(37)23-36(2)30(33(25)34)16-17-32(36)40/h10-15,22,25,30-34,39-40H,4-9,16-21,23H2,1-3H3/t25?,30?,31?,32?,33?,34?,36-/m0/s1
InChIKeyQGNUMCSPKHRALY-WNQYGUBASA-N
XLogP6.92
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.80
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide (CID 90922779) is 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide is CCOc1ccc(C(=O)N(CCCCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1.
What is the InChIKey of 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is QGNUMCSPKHRALY-WNQYGUBASA-N. The full InChI is InChI=1S/C36H50FNO5/c1-4-43-28-13-10-24(11-14-28)35(41)38(19-20-42-3)18-8-6-5-7-9-25-21-26-22-27(39)12-15-29(26)34-31(37)23-36(2)30(33(25)34)16-17-32(36)40/h10-15,22,25,30-34,39-40H,4-9,16-21,23H2,1-3H3/t25?,30?,31?,32?,33?,34?,36-/m0/s1.
What are the key properties of 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide?
4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 595.80 g/mol, XLogP of 6.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 90922779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).