[2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate

C26H34Cl2O5 — CID 70519487

IUPAC[2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(Cl)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@]12C
InChIInChI=1S/C26H34Cl2O5/c1-5-6-22(32)33-13-20(30)23-14(2)9-16-17-11-19(27)18-10-15(29)7-8-25(18,4)26(17,28)21(31)12-24(16,23)3/h7-8,10,14,16-17,19,21,23,31H,5-6,9,11-13H2,1-4H3/t14?,16-,17-,19?,21?,23+,24-,25-,26-/m0/s1
InChIKeyZNAHPOSGZQFBRA-FJOYPCRLSA-N
MW497.46 g/mol
LogP4.62
Rot. Bonds5

About [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate

[2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate (PubChem CID 70519487) has the molecular formula C26H34Cl2O5 and a molecular weight of 497.46 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
PubChem CID70519487
Molecular FormulaC26H34Cl2O5
Molecular Weight497.46 g/mol
Exact Mass496.18
IUPAC Name[2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(Cl)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@]12C
InChIInChI=1S/C26H34Cl2O5/c1-5-6-22(32)33-13-20(30)23-14(2)9-16-17-11-19(27)18-10-15(29)7-8-25(18,4)26(17,28)21(31)12-24(16,23)3/h7-8,10,14,16-17,19,21,23,31H,5-6,9,11-13H2,1-4H3/t14?,16-,17-,19?,21?,23+,24-,25-,26-/m0/s1
InChIKeyZNAHPOSGZQFBRA-FJOYPCRLSA-N
XLogP4.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate with MolForge

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Related Compounds

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 70518407
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 171382320
[2-[(6S,8S,9R,10S,11R,13S,14R,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 124937776
[2-[(6S,8S,10R,13S,14S,16R,17S)-6-chloro-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 22817431
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 6454234
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 139595186
2-aminoacetic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 66808858
2-aminobutanoic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 69106020
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;7,9-dihydro-3H-purine-2,6,8-trione
CID 66729508
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;2-hydroxybenzoic acid
CID 66629344
2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 88818834

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate (CID 70519487) is [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(Cl)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@]12C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate?
The InChIKey is ZNAHPOSGZQFBRA-FJOYPCRLSA-N. The full InChI is InChI=1S/C26H34Cl2O5/c1-5-6-22(32)33-13-20(30)23-14(2)9-16-17-11-19(27)18-10-15(29)7-8-25(18,4)26(17,28)21(31)12-24(16,23)3/h7-8,10,14,16-17,19,21,23,31H,5-6,9,11-13H2,1-4H3/t14?,16-,17-,19?,21?,23+,24-,25-,26-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate?
[2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate has a molecular weight of 497.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,17S)-6,9-dichloro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate is sourced from PubChem (CID 70519487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).