[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate

C33H40FNO7 — CID 99569521

IUPAC[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C33H40FNO7/c1-31-14-11-23(36)17-21(31)5-8-24-25-12-15-33(41,32(25,2)18-26(37)30(24)31)27(38)19-42-29(40)10-9-28(39)35-16-13-20-3-6-22(34)7-4-20/h3-4,6-7,11,14,17,24-26,30,37,41H,5,8-10,12-13,15-16,18-19H2,1-2H3,(H,35,39)/t24-,25-,26+,30+,31-,32-,33-/m0/s1
InChIKeyABQHYRONIRKYIS-VUCALMDTSA-N
MW581.68 g/mol
LogP3.39
Rot. Bonds9

About [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate

[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate (PubChem CID 99569521) has the molecular formula C33H40FNO7 and a molecular weight of 581.68 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
PubChem CID99569521
Molecular FormulaC33H40FNO7
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C33H40FNO7/c1-31-14-11-23(36)17-21(31)5-8-24-25-12-15-33(41,32(25,2)18-26(37)30(24)31)27(38)19-42-29(40)10-9-28(39)35-16-13-20-3-6-22(34)7-4-20/h3-4,6-7,11,14,17,24-26,30,37,41H,5,8-10,12-13,15-16,18-19H2,1-2H3,(H,35,39)/t24-,25-,26+,30+,31-,32-,33-/m0/s1
InChIKeyABQHYRONIRKYIS-VUCALMDTSA-N
XLogP3.39
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate
CID 99569508
[2-[(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoate
CID 162924904
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoate
CID 99569543
4-[[[4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 99569910
[2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 163081089
[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124901902
[2-[(8R,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124894127
[2-[(10R,13S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-4-ylmethylamino)butanoate
CID 44664012
4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 124901938
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217
4-[[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid
CID 3725032
[2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
CID 124905944

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate (CID 99569521) is [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate?
The InChIKey is ABQHYRONIRKYIS-VUCALMDTSA-N. The full InChI is InChI=1S/C33H40FNO7/c1-31-14-11-23(36)17-21(31)5-8-24-25-12-15-33(41,32(25,2)18-26(37)30(24)31)27(38)19-42-29(40)10-9-28(39)35-16-13-20-3-6-22(34)7-4-20/h3-4,6-7,11,14,17,24-26,30,37,41H,5,8-10,12-13,15-16,18-19H2,1-2H3,(H,35,39)/t24-,25-,26+,30+,31-,32-,33-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate?
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate has a molecular weight of 581.68 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 99569521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).