4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile

C29H43NO — CID 143880615

IUPAC4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(C)C1CCC1(C)C3CCC4(C)CCC(C)(C)CC4C3CCC21
InChIInChI=1S/C29H43NO/c1-18-21-10-12-28(5)22-9-11-27(4)14-13-26(2,3)16-23(27)20(22)7-8-24(28)29(21,6)15-19(17-30)25(18)31/h15,18,20-24H,7-14,16H2,1-6H3
InChIKeyYLJMDXGNMKBGPM-UHFFFAOYSA-N
MW421.67 g/mol
LogP7.35
Rot. Bonds

About 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile

4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile (PubChem CID 143880615) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile.

Molecular Properties

Compound Name4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile
PubChem CID143880615
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(C)C1CCC1(C)C3CCC4(C)CCC(C)(C)CC4C3CCC21
InChIInChI=1S/C29H43NO/c1-18-21-10-12-28(5)22-9-11-27(4)14-13-26(2,3)16-23(27)20(22)7-8-24(28)29(21,6)15-19(17-30)25(18)31/h15,18,20-24H,7-14,16H2,1-6H3
InChIKeyYLJMDXGNMKBGPM-UHFFFAOYSA-N
XLogP7.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 143880640
11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane
CID 143880604
ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate
CID 143880610
(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
2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid
CID 143880878
(4S,4aS,6aR,6bR,8aS,14aR,14bR)-8a-(ethoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-2-carbonitrile
CID 170092918
(4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile
CID 163761172
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
8a-ethenyl-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;ethane
CID 143880827
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,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile
CID 143880811
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

Frequently Asked Questions

What is the IUPAC name of 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile?
The IUPAC name of 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile (CID 143880615) is 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile.
What is the SMILES notation for 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile?
The canonical SMILES for 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile is CC1C(=O)C(C#N)=CC2(C)C1CCC1(C)C3CCC4(C)CCC(C)(C)CC4C3CCC21.
What is the InChIKey of 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile?
The InChIKey is YLJMDXGNMKBGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO/c1-18-21-10-12-28(5)22-9-11-27(4)14-13-26(2,3)16-23(27)20(22)7-8-24(28)29(21,6)15-19(17-30)25(18)31/h15,18,20-24H,7-14,16H2,1-6H3.
What are the key properties of 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile?
4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile has a molecular weight of 421.67 g/mol, XLogP of 7.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile is sourced from PubChem (CID 143880615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).