4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane

C31H42N2O2 — CID 143681024

IUPAC4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane
SMILESCC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C#N)CCC4C3(C)CCC12
InChIInChI=1S/C29H36N2O2.C2H6/c1-17-19-6-8-27(4)20-7-9-29(16-31)11-10-26(2,3)14-21(29)24(20)22(32)12-23(27)28(19,5)13-18(15-30)25(17)33;1-2/h12-13,17,19-21,24H,6-11,14H2,1-5H3;1-2H3
InChIKeyANXWXXRQHCPPNL-UHFFFAOYSA-N
MW474.69 g/mol
LogP6.98
Rot. Bonds

About 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane

4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane (PubChem CID 143681024) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane.

Molecular Properties

Compound Name4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane
PubChem CID143681024
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane
SMILESCC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C#N)CCC4C3(C)CCC12
InChIInChI=1S/C29H36N2O2.C2H6/c1-17-19-6-8-27(4)20-7-9-29(16-31)11-10-26(2,3)14-21(29)24(20)22(32)12-23(27)28(19,5)13-18(15-30)25(17)33;1-2/h12-13,17,19-21,24H,6-11,14H2,1-5H3;1-2H3
InChIKeyANXWXXRQHCPPNL-UHFFFAOYSA-N
XLogP6.98
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane with MolForge

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Related Compounds

8a-ethyl-4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 138567769
4,6a,8a,11,11,14b-hexamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile;methyl formate
CID 145281556
N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide
CID 143880741
8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene
CID 142926073
dimethyl 2-cyano-6a,11,11,14b-tetramethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-4,8a-dicarboxylate
CID 145281577
ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265776
4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 167020280
4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile
CID 143880691
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
CID 138568131
1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
CID 142265769
(4S,4aS,6aS,6bR,8aR,14bR)-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546389

Frequently Asked Questions

What is the IUPAC name of 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane?
The IUPAC name of 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane (CID 143681024) is 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane.
What is the SMILES notation for 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane?
The canonical SMILES for 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane is CC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C#N)CCC4C3(C)CCC12.
What is the InChIKey of 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane?
The InChIKey is ANXWXXRQHCPPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2.C2H6/c1-17-19-6-8-27(4)20-7-9-29(16-31)11-10-26(2,3)14-21(29)24(20)22(32)12-23(27)28(19,5)13-18(15-30)25(17)33;1-2/h12-13,17,19-21,24H,6-11,14H2,1-5H3;1-2H3.
What are the key properties of 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane?
4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane has a molecular weight of 474.69 g/mol, XLogP of 6.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane is sourced from PubChem (CID 143681024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).