[(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate

C21H26O3 — CID 22295742

IUPAC[(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H26O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,9,12,16-17H,5-8,10-11H2,1-3H3/t16-,17-,20-,21-/m0/s1
InChIKeyXHYGKRDGKSJYAZ-USNOLKROSA-N
MW326.44 g/mol
LogP4.50
Rot. Bonds1

About [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate

[(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 22295742) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID22295742
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H26O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,9,12,16-17H,5-8,10-11H2,1-3H3/t16-,17-,20-,21-/m0/s1
InChIKeyXHYGKRDGKSJYAZ-USNOLKROSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 22295742) is [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is XHYGKRDGKSJYAZ-USNOLKROSA-N. The full InChI is InChI=1S/C21H26O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,9,12,16-17H,5-8,10-11H2,1-3H3/t16-,17-,20-,21-/m0/s1.
What are the key properties of [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 326.44 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 22295742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).