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

C30H41NO2 — CID 138567769

IUPAC8a-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
SMILESCCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)C5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C30H41NO2/c1-7-30-11-9-21-25(22(30)16-27(3,4)12-13-30)23(32)14-24-28(21,5)10-8-20-18(2)26(33)19(17-31)15-29(20,24)6/h14-15,18,20-22,25H,7-13,16H2,1-6H3
InChIKeyNHUHZLDAVWTDEW-UHFFFAOYSA-N
MW447.66 g/mol
LogP6.84
Rot. Bonds1

About 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

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 (PubChem CID 138567769) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8a-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
PubChem CID138567769
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name8a-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
SMILESCCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)C5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C30H41NO2/c1-7-30-11-9-21-25(22(30)16-27(3,4)12-13-30)23(32)14-24-28(21,5)10-8-20-18(2)26(33)19(17-31)15-29(20,24)6/h14-15,18,20-22,25H,7-13,16H2,1-6H3
InChIKeyNHUHZLDAVWTDEW-UHFFFAOYSA-N
XLogP6.84
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
CID 144586899
methyl 3-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)propanoate
CID 138567943
methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate
CID 138567965
(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
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
3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate
CID 144797089
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
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
4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 77136577

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)C5CCC43C)C1CC(C)(C)CC2.
What is the InChIKey of 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?
The InChIKey is NHUHZLDAVWTDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO2/c1-7-30-11-9-21-25(22(30)16-27(3,4)12-13-30)23(32)14-24-28(21,5)10-8-20-18(2)26(33)19(17-31)15-29(20,24)6/h14-15,18,20-22,25H,7-13,16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 447.66 g/mol, XLogP of 6.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138567769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).