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

C34H46FNO5 — CID 90968937

IUPAC4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccc(C(=O)N(CCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1
InChIInChI=1S/C34H46FNO5/c1-4-41-26-11-8-22(9-12-26)33(39)36(17-18-40-3)16-6-5-7-23-19-24-20-25(37)10-13-27(24)32-29(35)21-34(2)28(31(23)32)14-15-30(34)38/h8-13,20,23,28-32,37-38H,4-7,14-19,21H2,1-3H3/t23?,28?,29?,30?,31?,32?,34-/m0/s1
InChIKeyHMGLNPQAHYGURV-JGKQIDIGSA-N
MW567.74 g/mol
LogP6.14
Rot. Bonds11

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

4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide (PubChem CID 90968937) has the molecular formula C34H46FNO5 and a molecular weight of 567.74 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide
PubChem CID90968937
Molecular FormulaC34H46FNO5
Molecular Weight567.74 g/mol
Exact Mass567.34
IUPAC Name4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccc(C(=O)N(CCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1
InChIInChI=1S/C34H46FNO5/c1-4-41-26-11-8-22(9-12-26)33(39)36(17-18-40-3)16-6-5-7-23-19-24-20-25(37)10-13-27(24)32-29(35)21-34(2)28(31(23)32)14-15-30(34)38/h8-13,20,23,28-32,37-38H,4-7,14-19,21H2,1-3H3/t23?,28?,29?,30?,31?,32?,34-/m0/s1
InChIKeyHMGLNPQAHYGURV-JGKQIDIGSA-N
XLogP6.14
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 56.14
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-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide (CID 90968937) is 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide is CCOc1ccc(C(=O)N(CCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is HMGLNPQAHYGURV-JGKQIDIGSA-N. The full InChI is InChI=1S/C34H46FNO5/c1-4-41-26-11-8-22(9-12-26)33(39)36(17-18-40-3)16-6-5-7-23-19-24-20-25(37)10-13-27(24)32-29(35)21-34(2)28(31(23)32)14-15-30(34)38/h8-13,20,23,28-32,37-38H,4-7,14-19,21H2,1-3H3/t23?,28?,29?,30?,31?,32?,34-/m0/s1.
What are the key properties of 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide?
4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 567.74 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 90968937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).