(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate

C23H32O5 — CID 51346546

IUPAC(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
SMILESCC(=O)OC1CC2C3CCCC3(C)CC(OC(C)=O)C2C2(C)C=CC(=O)CC12
InChIInChI=1S/C23H32O5/c1-13(24)27-19-11-16-17-6-5-8-22(17,3)12-20(28-14(2)25)21(16)23(4)9-7-15(26)10-18(19)23/h7,9,16-21H,5-6,8,10-12H2,1-4H3
InChIKeyVLXJMVHFWKSISF-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.85
Rot. Bonds2

About (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate

(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate (PubChem CID 51346546) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate.

Molecular Properties

Compound Name(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
PubChem CID51346546
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
SMILESCC(=O)OC1CC2C3CCCC3(C)CC(OC(C)=O)C2C2(C)C=CC(=O)CC12
InChIInChI=1S/C23H32O5/c1-13(24)27-19-11-16-17-6-5-8-22(17,3)12-20(28-14(2)25)21(16)23(4)9-7-15(26)10-18(19)23/h7,9,16-21H,5-6,8,10-12H2,1-4H3
InChIKeyVLXJMVHFWKSISF-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate
CID 70495069
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163800565
[(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate
CID 99601628
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162941181
[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate
CID 134859367
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
[(8S,9R,10R,13S,14S)-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91068954
[(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 69347444

Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate?
The IUPAC name of (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate (CID 51346546) is (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate.
What is the SMILES notation for (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate?
The canonical SMILES for (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate is CC(=O)OC1CC2C3CCCC3(C)CC(OC(C)=O)C2C2(C)C=CC(=O)CC12.
What is the InChIKey of (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate?
The InChIKey is VLXJMVHFWKSISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(24)27-19-11-16-17-6-5-8-22(17,3)12-20(28-14(2)25)21(16)23(4)9-7-15(26)10-18(19)23/h7,9,16-21H,5-6,8,10-12H2,1-4H3.
What are the key properties of (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate?
(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate has a molecular weight of 388.50 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate is sourced from PubChem (CID 51346546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).