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

C21H28O4 — CID 54003853

IUPAC[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate
SMILESCC(=O)O[C@]12CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CCC1=CC(=O)CC[C@@]12C
InChIInChI=1S/C21H28O4/c1-13(22)25-21-11-10-19(2)16(6-7-18(19)24)17(21)5-4-14-12-15(23)8-9-20(14,21)3/h12,16-17H,4-11H2,1-3H3/t16-,17-,19-,20-,21+/m0/s1
InChIKeyKNLWBXZVYTYDAG-JZTRKIHISA-N
MW344.45 g/mol
LogP3.77
Rot. Bonds1

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

[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate (PubChem CID 54003853) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate
PubChem CID54003853
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate
SMILESCC(=O)O[C@]12CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CCC1=CC(=O)CC[C@@]12C
InChIInChI=1S/C21H28O4/c1-13(22)25-21-11-10-19(2)16(6-7-18(19)24)17(21)5-4-14-12-15(23)8-9-20(14,21)3/h12,16-17H,4-11H2,1-3H3/t16-,17-,19-,20-,21+/m0/s1
InChIKeyKNLWBXZVYTYDAG-JZTRKIHISA-N
XLogP3.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate
CID 2825502
1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate
CID 70519233
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
[(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125031121
(1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione
CID 10316623
2-[(8S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanal
CID 57140876
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate
CID 118718625
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-bromo-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 21116691
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
[(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate?
The IUPAC name of [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate (CID 54003853) is [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate.
What is the SMILES notation for [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate?
The canonical SMILES for [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate is CC(=O)O[C@]12CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CCC1=CC(=O)CC[C@@]12C.
What is the InChIKey of [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate?
The InChIKey is KNLWBXZVYTYDAG-JZTRKIHISA-N. The full InChI is InChI=1S/C21H28O4/c1-13(22)25-21-11-10-19(2)16(6-7-18(19)24)17(21)5-4-14-12-15(23)8-9-20(14,21)3/h12,16-17H,4-11H2,1-3H3/t16-,17-,19-,20-,21+/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate?
[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate has a molecular weight of 344.45 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate is sourced from PubChem (CID 54003853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).