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

C31H43NO4 — CID 145281556

IUPAC4,6a,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
SMILESCC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C)CCC4C3(C)CCC12.COC=O
InChIInChI=1S/C29H39NO2.C2H4O2/c1-17-19-8-10-28(5)20-7-9-27(4)12-11-26(2,3)15-21(27)24(20)22(31)13-23(28)29(19,6)14-18(16-30)25(17)32;1-4-2-3/h13-14,17,19-21,24H,7-12,15H2,1-6H3;2H,1H3
InChIKeyPXLVTNIZFKBUQD-UHFFFAOYSA-N
MW493.69 g/mol
LogP6.23
Rot. Bonds1

About 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

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 (PubChem CID 145281556) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6a,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
PubChem CID145281556
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name4,6a,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
SMILESCC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C)CCC4C3(C)CCC12.COC=O
InChIInChI=1S/C29H39NO2.C2H4O2/c1-17-19-8-10-28(5)20-7-9-27(4)12-11-26(2,3)15-21(27)24(20)22(31)13-23(28)29(19,6)14-18(16-30)25(17)32;1-4-2-3/h13-14,17,19-21,24H,7-12,15H2,1-6H3;2H,1H3
InChIKeyPXLVTNIZFKBUQD-UHFFFAOYSA-N
XLogP6.23
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 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
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
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
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
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
methyl N-[(4aR,6bS,12aS)-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]carbamate
CID 138653668
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
(E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
CID 144739720
11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 77137564
dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate
CID 138654151
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C)CCC4C3(C)CCC12.COC=O.
What is the InChIKey of 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?
The InChIKey is PXLVTNIZFKBUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO2.C2H4O2/c1-17-19-8-10-28(5)20-7-9-27(4)12-11-26(2,3)15-21(27)24(20)22(31)13-23(28)29(19,6)14-18(16-30)25(17)32;1-4-2-3/h13-14,17,19-21,24H,7-12,15H2,1-6H3;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 493.69 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145281556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).