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

C33H49NO2 — CID 143880827

IUPAC8a-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
SMILESC=CC12CCC3C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC34C)C1CC(C)(C)CC2.CC
InChIInChI=1S/C31H43NO2.C2H6/c1-8-31-12-9-20-25(21(31)17-27(2,3)13-14-31)22(33)15-24-29(20,6)11-10-23-28(4,5)26(34)19(18-32)16-30(23,24)7;1-2/h8,16,20-21,23-25H,1,9-15,17H2,2-7H3;1-2H3
InChIKeyNDETWZIIZHLSAD-UHFFFAOYSA-N
MW491.76 g/mol
LogP8.11
Rot. Bonds1

About 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

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 (PubChem CID 143880827) has the molecular formula C33H49NO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8a-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
PubChem CID143880827
Molecular FormulaC33H49NO2
Molecular Weight491.76 g/mol
Exact Mass491.38
IUPAC Name8a-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
SMILESC=CC12CCC3C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC34C)C1CC(C)(C)CC2.CC
InChIInChI=1S/C31H43NO2.C2H6/c1-8-31-12-9-20-25(21(31)17-27(2,3)13-14-31)22(33)15-24-29(20,6)11-10-23-28(4,5)26(34)19(18-32)16-30(23,24)7;1-2/h8,16,20-21,23-25H,1,9-15,17H2,2-7H3;1-2H3
InChIKeyNDETWZIIZHLSAD-UHFFFAOYSA-N
XLogP8.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC12CCC3C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC34C)C1CC(C)(C)CC2.CC.
What is the InChIKey of 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?
The InChIKey is NDETWZIIZHLSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO2.C2H6/c1-8-31-12-9-20-25(21(31)17-27(2,3)13-14-31)22(33)15-24-29(20,6)11-10-23-28(4,5)26(34)19(18-32)16-30(23,24)7;1-2/h8,16,20-21,23-25H,1,9-15,17H2,2-7H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 491.76 g/mol, XLogP of 8.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143880827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).