[(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate

C23H28O4 — CID 11921134

IUPAC[(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-20-18-6-5-16-11-17(26)7-10-22(16,4)19(18)8-9-21(20,3)13-23/h5-7,10-11,18-20H,8-9,12-13H2,1-4H3/t18-,19-,20+,21-,22+,23-/m1/s1
InChIKeyYNJDBQZBWNOMMD-IROFBDHCSA-N
MW368.47 g/mol
LogP3.96
Rot. Bonds2

About [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate

[(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 11921134) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID11921134
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-20-18-6-5-16-11-17(26)7-10-22(16,4)19(18)8-9-21(20,3)13-23/h5-7,10-11,18-20H,8-9,12-13H2,1-4H3/t18-,19-,20+,21-,22+,23-/m1/s1
InChIKeyYNJDBQZBWNOMMD-IROFBDHCSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7214496
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
CID 59853541
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
10,13-dimethylspiro[9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 13424703
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate
CID 70541213
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312726
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 13035007
(8R,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
CID 163045794
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10135765

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate (CID 11921134) is [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@]1(C(C)=O)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]2(C)C1.
What is the InChIKey of [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is YNJDBQZBWNOMMD-IROFBDHCSA-N. The full InChI is InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-20-18-6-5-16-11-17(26)7-10-22(16,4)19(18)8-9-21(20,3)13-23/h5-7,10-11,18-20H,8-9,12-13H2,1-4H3/t18-,19-,20+,21-,22+,23-/m1/s1.
What are the key properties of [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate?
[(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 368.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R,13R,14S,16R)-16-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 11921134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).