4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile

C21H27NO2 — CID 123593434

IUPAC4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)C3CCC4C(=O)CCC4C3CCC12
InChIInChI=1S/C21H27NO2/c1-20(2)18-9-6-14-13-5-8-17(23)15(13)4-7-16(14)21(18,3)10-12(11-22)19(20)24/h10,13-16,18H,4-9H2,1-3H3
InChIKeyFZLSUHAHUOZNTD-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.08
Rot. Bonds

About 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile

4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 123593434) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID123593434
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)C3CCC4C(=O)CCC4C3CCC12
InChIInChI=1S/C21H27NO2/c1-20(2)18-9-6-14-13-5-8-17(23)15(13)4-7-16(14)21(18,3)10-12(11-22)19(20)24/h10,13-16,18H,4-9H2,1-3H3
InChIKeyFZLSUHAHUOZNTD-UHFFFAOYSA-N
XLogP4.08
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile with MolForge

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Related Compounds

(5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 162670214
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224
N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide
CID 138660433
(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
CID 46183488
(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
CID 46183487
(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 144586862
(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 89429211
3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile
CID 123309217

Frequently Asked Questions

What is the IUPAC name of 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 123593434) is 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile is CC1(C)C(=O)C(C#N)=CC2(C)C3CCC4C(=O)CCC4C3CCC12.
What is the InChIKey of 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is FZLSUHAHUOZNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-20(2)18-9-6-14-13-5-8-17(23)15(13)4-7-16(14)21(18,3)10-12(11-22)19(20)24/h10,13-16,18H,4-9H2,1-3H3.
What are the key properties of 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile?
4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 325.45 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 123593434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).