butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate

C31H43F2NO4 — CID 69232892

IUPACbutyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)N4CCOCC4)CC(F)(F)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C31H43F2NO4/c1-3-4-16-38-29(36)22-9-10-24-21(19-22)8-11-26-25(24)12-13-30(2)28(26)23(20-31(30,32)33)6-5-7-27(35)34-14-17-37-18-15-34/h9-10,19,23,25-26,28H,3-8,11-18,20H2,1-2H3/t23-,25+,26+,28-,30-/m0/s1
InChIKeyPWLIWKUBFJXMNA-FLBCGBDISA-N
MW531.68 g/mol
LogP6.39
Rot. Bonds8

About butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate

butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 69232892) has the molecular formula C31H43F2NO4 and a molecular weight of 531.68 g/mol. Its IUPAC name is butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namebutyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
PubChem CID69232892
Molecular FormulaC31H43F2NO4
Molecular Weight531.68 g/mol
Exact Mass531.32
IUPAC Namebutyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)N4CCOCC4)CC(F)(F)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C31H43F2NO4/c1-3-4-16-38-29(36)22-9-10-24-21(19-22)8-11-26-25(24)12-13-30(2)28(26)23(20-31(30,32)33)6-5-7-27(35)34-14-17-37-18-15-34/h9-10,19,23,25-26,28H,3-8,11-18,20H2,1-2H3/t23-,25+,26+,28-,30-/m0/s1
InChIKeyPWLIWKUBFJXMNA-FLBCGBDISA-N
XLogP6.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate (CID 69232892) is butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate is CCCCOC(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)N4CCOCC4)CC(F)(F)[C@@]3(C)CC[C@H]21.
What is the InChIKey of butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is PWLIWKUBFJXMNA-FLBCGBDISA-N. The full InChI is InChI=1S/C31H43F2NO4/c1-3-4-16-38-29(36)22-9-10-24-21(19-22)8-11-26-25(24)12-13-30(2)28(26)23(20-31(30,32)33)6-5-7-27(35)34-14-17-37-18-15-34/h9-10,19,23,25-26,28H,3-8,11-18,20H2,1-2H3/t23-,25+,26+,28-,30-/m0/s1.
What are the key properties of butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 69232892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).