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

C22H32O4 — CID 124897281

IUPAC[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(=O)CC[C@H]4[C@H]3CC[C@@]2(C)C1
InChIInChI=1S/C22H32O4/c1-13(23)26-14-7-10-22(4)19-15(8-9-20(22,2)11-14)16-5-6-18(25)21(16,3)12-17(19)24/h14-16,19H,5-12H2,1-4H3/t14-,15-,16+,19+,20+,21+,22-/m1/s1
InChIKeyMOXRJXFVWKQBKQ-SQADWVCESA-N
MW360.49 g/mol
LogP4.10
Rot. Bonds1

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

[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124897281) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID124897281
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(=O)CC[C@H]4[C@H]3CC[C@@]2(C)C1
InChIInChI=1S/C22H32O4/c1-13(23)26-14-7-10-22(4)19-15(8-9-20(22,2)11-14)16-5-6-18(25)21(16,3)12-17(19)24/h14-16,19H,5-12H2,1-4H3/t14-,15-,16+,19+,20+,21+,22-/m1/s1
InChIKeyMOXRJXFVWKQBKQ-SQADWVCESA-N
XLogP4.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
[(3S,8R,9R,10R,13R,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915026
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
CID 101344707
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 144778612
[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 166842939
[(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate
CID 70633918
[17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 4641115

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 124897281) is [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(=O)CC[C@H]4[C@H]3CC[C@@]2(C)C1.
What is the InChIKey of [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MOXRJXFVWKQBKQ-SQADWVCESA-N. The full InChI is InChI=1S/C22H32O4/c1-13(23)26-14-7-10-22(4)19-15(8-9-20(22,2)11-14)16-5-6-18(25)21(16,3)12-17(19)24/h14-16,19H,5-12H2,1-4H3/t14-,15-,16+,19+,20+,21+,22-/m1/s1.
What are the key properties of [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124897281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).