10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H32O3 — CID 145142671

IUPAC10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOC(C)C12CCC(=O)CC1CCC1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C21H32O3/c1-13(24-3)21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h13-14,16-18H,4-12H2,1-3H3
InChIKeyHXELGZKKHROPBG-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.18
Rot. Bonds2

About 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 145142671) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID145142671
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOC(C)C12CCC(=O)CC1CCC1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C21H32O3/c1-13(24-3)21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h13-14,16-18H,4-12H2,1-3H3
InChIKeyHXELGZKKHROPBG-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10542413
(8S,9S,10R,13S,14S)-10-(chloromethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180566
10-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 123160355
2-[(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetaldehyde
CID 86738322
(8R,9R,10R,13S,14S)-13-methyl-10-(trimethylsilyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70614740
(1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 69133308
(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione
CID 167407591
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910

Frequently Asked Questions

What is the IUPAC name of 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 145142671) is 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is COC(C)C12CCC(=O)CC1CCC1C3CCC(=O)C3(C)CCC12.
What is the InChIKey of 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is HXELGZKKHROPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(24-3)21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h13-14,16-18H,4-12H2,1-3H3.
What are the key properties of 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 332.48 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 145142671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).