[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate

C23H36O3 — CID 99574142

IUPAC[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O3/c1-5-20(25)26-19-7-6-17-21-14(2)12-15-13-16(24)8-10-22(15,3)18(21)9-11-23(17,19)4/h14-15,17-19,21H,5-13H2,1-4H3/t14-,15+,17+,18+,19+,21+,22+,23+/m1/s1
InChIKeyCUFSHWXGVRHVRN-FPZINTQCSA-N
MW360.54 g/mol
LogP5.17
Rot. Bonds2

About [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 99574142) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID99574142
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O3/c1-5-20(25)26-19-7-6-17-21-14(2)12-15-13-16(24)8-10-22(15,3)18(21)9-11-23(17,19)4/h14-15,17-19,21H,5-13H2,1-4H3/t14-,15+,17+,18+,19+,21+,22+,23+/m1/s1
InChIKeyCUFSHWXGVRHVRN-FPZINTQCSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(5R,7R,8S,9S,10R,13S,14R,17R)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124916728
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552
(5S,7R,8R,9S,10R,13R,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11868176
[(8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 118646122
[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 6428259
[(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate
CID 6428270
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 10205571
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 54023301
(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571178
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
[(8S,9R,10S,13S,14S)-10-formyl-1,7,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88812986
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 99574142) is [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is CUFSHWXGVRHVRN-FPZINTQCSA-N. The full InChI is InChI=1S/C23H36O3/c1-5-20(25)26-19-7-6-17-21-14(2)12-15-13-16(24)8-10-22(15,3)18(21)9-11-23(17,19)4/h14-15,17-19,21H,5-13H2,1-4H3/t14-,15+,17+,18+,19+,21+,22+,23+/m1/s1.
What are the key properties of [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 360.54 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 99574142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).