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

C23H36O3 — CID 118580237

IUPAC[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H]4[C@H](C)[C@@H](C)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C23H36O3/c1-13-8-10-22(4)17(14(13)2)7-6-16-18(22)9-11-23(5)19(16)12-20(25)21(23)26-15(3)24/h13-14,16-19,21H,6-12H2,1-5H3/t13-,14+,16-,17+,18+,19+,21+,22+,23+/m0/s1
InChIKeyRVLSJKDDODFIPK-LNHLBPSWSA-N
MW360.54 g/mol
LogP5.02
Rot. Bonds1

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

[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 118580237) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID118580237
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H]4[C@H](C)[C@@H](C)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C23H36O3/c1-13-8-10-22(4)17(14(13)2)7-6-16-18(22)9-11-23(5)19(16)12-20(25)21(23)26-15(3)24/h13-14,16-19,21H,6-12H2,1-5H3/t13-,14+,16-,17+,18+,19+,21+,22+,23+/m0/s1
InChIKeyRVLSJKDDODFIPK-LNHLBPSWSA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3S,5S,8S,9R,10R,13R,14R,17S)-3,10,13-trimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580236
[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 118580426
(17-acetyloxy-4-methoxy-13-methyl-16-oxo-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123359784
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57176935
[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
CID 90450669
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 90344374
[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 162820329
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99566226
(5S,8R,9S,10S,13S,14S,17R)-17-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 10664339
[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123656067

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 118580237) is [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H]4[C@H](C)[C@@H](C)CC[C@@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is RVLSJKDDODFIPK-LNHLBPSWSA-N. The full InChI is InChI=1S/C23H36O3/c1-13-8-10-22(4)17(14(13)2)7-6-16-18(22)9-11-23(5)19(16)12-20(25)21(23)26-15(3)24/h13-14,16-19,21H,6-12H2,1-5H3/t13-,14+,16-,17+,18+,19+,21+,22+,23+/m0/s1.
What are the key properties of [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 360.54 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 118580237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).