[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

C21H26O4 — CID 141339357

IUPAC[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C21H26O4/c1-13(22)25-12-21-10-8-15-19(16(21)6-7-18(21)24)17(23)11-14-5-3-4-9-20(14,15)2/h3,5,11,15-16,19H,4,6-10,12H2,1-2H3/t15-,16-,19+,20-,21+/m0/s1
InChIKeyFGVAWQARWLKYNB-ZNRKGROKSA-N
MW342.44 g/mol
LogP3.41
Rot. Bonds2

About [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 141339357) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID141339357
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C21H26O4/c1-13(22)25-12-21-10-8-15-19(16(21)6-7-18(21)24)17(23)11-14-5-3-4-9-20(14,15)2/h3,5,11,15-16,19H,4,6-10,12H2,1-2H3/t15-,16-,19+,20-,21+/m0/s1
InChIKeyFGVAWQARWLKYNB-ZNRKGROKSA-N
XLogP3.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate with MolForge

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Related Compounds

(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
CID 534511
methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125028647
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 171394708
(8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 163080418
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
(8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 162957250
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871
[(6S,8R,9S,10S,13S,14S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70583829
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 540131
ethyl (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67170522

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (CID 141339357) is [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C)[C@@H]1CCC2=O.
What is the InChIKey of [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is FGVAWQARWLKYNB-ZNRKGROKSA-N. The full InChI is InChI=1S/C21H26O4/c1-13(22)25-12-21-10-8-15-19(16(21)6-7-18(21)24)17(23)11-14-5-3-4-9-20(14,15)2/h3,5,11,15-16,19H,4,6-10,12H2,1-2H3/t15-,16-,19+,20-,21+/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 342.44 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 141339357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).