[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

C26H33ClO4 — CID 22817431

IUPAC[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
SMILESCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C26H33ClO4/c1-5-6-23(30)31-14-22(29)24-15(2)11-19-17-13-21(27)20-12-16(28)7-9-25(20,3)18(17)8-10-26(19,24)4/h7-9,12,15,17,19,21,24H,5-6,10-11,13-14H2,1-4H3/t15-,17-,19+,21+,24-,25-,26+/m1/s1
InChIKeyWPBJIPROLDSDFJ-VTPCIXMDSA-N
MW445.00 g/mol
LogP5.21
Rot. Bonds5

About [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

[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 (PubChem CID 22817431) has the molecular formula C26H33ClO4 and a molecular weight of 445.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22817431
Molecular FormulaC26H33ClO4
Molecular Weight445.00 g/mol
Exact Mass444.21
IUPAC Name[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
SMILESCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C26H33ClO4/c1-5-6-23(30)31-14-22(29)24-15(2)11-19-17-13-21(27)20-12-16(28)7-9-25(20,3)18(17)8-10-26(19,24)4/h7-9,12,15,17,19,21,24H,5-6,10-11,13-14H2,1-4H3/t15-,17-,19+,21+,24-,25-,26+/m1/s1
InChIKeyWPBJIPROLDSDFJ-VTPCIXMDSA-N
XLogP5.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 134180022
[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,9S,10R,11S,13S,14S,16R,17S)-6-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70518265
[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-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate;[(2Z)-2-[(10S,13S,16R)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-trimethylsilyloxyethyl] acetate
CID 162176480
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-[(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate;[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-methylpropanoate
CID 160924854
3,3-dihydroxy-4-oxo-4-[(8S,10S,13S,14S,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 70459744

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [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?
The InChIKey is WPBJIPROLDSDFJ-VTPCIXMDSA-N. The full InChI is InChI=1S/C26H33ClO4/c1-5-6-23(30)31-14-22(29)24-15(2)11-19-17-13-21(27)20-12-16(28)7-9-25(20,3)18(17)8-10-26(19,24)4/h7-9,12,15,17,19,21,24H,5-6,10-11,13-14H2,1-4H3/t15-,17-,19+,21+,24-,25-,26+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 445.00 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22817431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).