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

C21H28O3 — CID 540973

IUPAC(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1C=C2C=CC3C4CCC(=O)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C21H28O3/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/h4-5,12,15-18H,6-11H2,1-3H3
InChIKeyHTGANGPOQQNFAP-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.23
Rot. Bonds1

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

(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 540973) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
PubChem CID540973
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1C=C2C=CC3C4CCC(=O)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C21H28O3/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/h4-5,12,15-18H,6-11H2,1-3H3
InChIKeyHTGANGPOQQNFAP-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11954087
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 11875981
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15541561
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 177422500
[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 135013280
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57041810
[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 544053
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91585342
[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11198244
(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 583604
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837522

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate (CID 540973) is (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate is CC(=O)OC1C=C2C=CC3C4CCC(=O)C4(C)CCC3C2(C)CC1.
What is the InChIKey of (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is HTGANGPOQQNFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/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/h4-5,12,15-18H,6-11H2,1-3H3.
What are the key properties of (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate?
(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 328.45 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 540973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).