4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide

C35H48FNO5 — CID 91380203

IUPAC4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccc(C(=O)N(CCCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1
InChIInChI=1S/C35H48FNO5/c1-4-42-27-12-9-23(10-13-27)34(40)37(18-19-41-3)17-7-5-6-8-24-20-25-21-26(38)11-14-28(25)33-30(36)22-35(2)29(32(24)33)15-16-31(35)39/h9-14,21,24,29-33,38-39H,4-8,15-20,22H2,1-3H3/t24?,29?,30?,31?,32?,33?,35-/m0/s1
InChIKeyUMSHTSYAWYHYTP-PJBTVZKJSA-N
MW581.77 g/mol
LogP6.53
Rot. Bonds12

About 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide

4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide (PubChem CID 91380203) has the molecular formula C35H48FNO5 and a molecular weight of 581.77 g/mol. Its IUPAC name is 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide
PubChem CID91380203
Molecular FormulaC35H48FNO5
Molecular Weight581.77 g/mol
Exact Mass581.35
IUPAC Name4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccc(C(=O)N(CCCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1
InChIInChI=1S/C35H48FNO5/c1-4-42-27-12-9-23(10-13-27)34(40)37(18-19-41-3)17-7-5-6-8-24-20-25-21-26(38)11-14-28(25)33-30(36)22-35(2)29(32(24)33)15-16-31(35)39/h9-14,21,24,29-33,38-39H,4-8,15-20,22H2,1-3H3/t24?,29?,30?,31?,32?,33?,35-/m0/s1
InChIKeyUMSHTSYAWYHYTP-PJBTVZKJSA-N
XLogP6.53
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 56.53
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-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide (CID 91380203) is 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide is CCOc1ccc(C(=O)N(CCCCCC2Cc3cc(O)ccc3C3C(F)C[C@]4(C)C(O)CCC4C23)CCOC)cc1.
What is the InChIKey of 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is UMSHTSYAWYHYTP-PJBTVZKJSA-N. The full InChI is InChI=1S/C35H48FNO5/c1-4-42-27-12-9-23(10-13-27)34(40)37(18-19-41-3)17-7-5-6-8-24-20-25-21-26(38)11-14-28(25)33-30(36)22-35(2)29(32(24)33)15-16-31(35)39/h9-14,21,24,29-33,38-39H,4-8,15-20,22H2,1-3H3/t24?,29?,30?,31?,32?,33?,35-/m0/s1.
What are the key properties of 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide?
4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 581.77 g/mol, XLogP of 6.53, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 91380203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).