[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate

C38H38FNO4 — CID 154709507

IUPAC[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate
SMILESCN1C(=O)[C@](C)(CC(F)=Cc2ccc(C(=O)Oc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]34)cc2)c2ccccc21
InChIInChI=1S/C38H38FNO4/c1-37-19-18-29-28-15-13-27(21-25(28)12-14-30(29)31(37)16-17-34(37)41)44-35(42)24-10-8-23(9-11-24)20-26(39)22-38(2)32-6-4-5-7-33(32)40(3)36(38)43/h4-11,13,15,20-21,29-31H,12,14,16-19,22H2,1-3H3/t29-,30-,31+,37+,38-/m1/s1
InChIKeyUZXLFFPJHFNIIP-FIGLWMEBSA-N
MW591.72 g/mol
LogP7.97
Rot. Bonds5

About [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate (PubChem CID 154709507) has the molecular formula C38H38FNO4 and a molecular weight of 591.72 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate
PubChem CID154709507
Molecular FormulaC38H38FNO4
Molecular Weight591.72 g/mol
Exact Mass591.28
IUPAC Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate
SMILESCN1C(=O)[C@](C)(CC(F)=Cc2ccc(C(=O)Oc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]34)cc2)c2ccccc21
InChIInChI=1S/C38H38FNO4/c1-37-19-18-29-28-15-13-27(21-25(28)12-14-30(29)31(37)16-17-34(37)41)44-35(42)24-10-8-23(9-11-24)20-26(39)22-38(2)32-6-4-5-7-33(32)40(3)36(38)43/h4-11,13,15,20-21,29-31H,12,14,16-19,22H2,1-3H3/t29-,30-,31+,37+,38-/m1/s1
InChIKeyUZXLFFPJHFNIIP-FIGLWMEBSA-N
XLogP7.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate with MolForge

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Related Compounds

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5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
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CID 57934107
2-Methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
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5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 58846764
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-methylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 59450414

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate?
The IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate (CID 154709507) is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate.
What is the SMILES notation for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate?
The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate is CN1C(=O)[C@](C)(CC(F)=Cc2ccc(C(=O)Oc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]34)cc2)c2ccccc21.
What is the InChIKey of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate?
The InChIKey is UZXLFFPJHFNIIP-FIGLWMEBSA-N. The full InChI is InChI=1S/C38H38FNO4/c1-37-19-18-29-28-15-13-27(21-25(28)12-14-30(29)31(37)16-17-34(37)41)44-35(42)24-10-8-23(9-11-24)20-26(39)22-38(2)32-6-4-5-7-33(32)40(3)36(38)43/h4-11,13,15,20-21,29-31H,12,14,16-19,22H2,1-3H3/t29-,30-,31+,37+,38-/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate?
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate has a molecular weight of 591.72 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate is sourced from PubChem (CID 154709507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).