3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide

C25H39NO — CID 66897528

IUPAC3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide
SMILESNC(=O)CCC12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2
InChIInChI=1S/C25H39NO/c26-24(27)13-16-25-14-4-3-7-23(25)22-11-10-19-18-6-2-1-5-17(18)8-9-20(19)21(22)12-15-25/h11,17-21,23H,1-10,12-16H2,(H2,26,27)
InChIKeyOHRMCHOCKWEOOJ-UHFFFAOYSA-N
MW369.59 g/mol
LogP6.00
Rot. Bonds3

About 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide

3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide (PubChem CID 66897528) has the molecular formula C25H39NO and a molecular weight of 369.59 g/mol. Its IUPAC name is 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide.

Molecular Properties

Compound Name3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide
PubChem CID66897528
Molecular FormulaC25H39NO
Molecular Weight369.59 g/mol
Exact Mass369.30
IUPAC Name3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide
SMILESNC(=O)CCC12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2
InChIInChI=1S/C25H39NO/c26-24(27)13-16-25-14-4-3-7-23(25)22-11-10-19-18-6-2-1-5-17(18)8-9-20(19)21(22)12-15-25/h11,17-21,23H,1-10,12-16H2,(H2,26,27)
InChIKeyOHRMCHOCKWEOOJ-UHFFFAOYSA-N
XLogP6.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide?
The IUPAC name of 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide (CID 66897528) is 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide.
What is the SMILES notation for 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide?
The canonical SMILES for 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide is NC(=O)CCC12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2.
What is the InChIKey of 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide?
The InChIKey is OHRMCHOCKWEOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO/c26-24(27)13-16-25-14-4-3-7-23(25)22-11-10-19-18-6-2-1-5-17(18)8-9-20(19)21(22)12-15-25/h11,17-21,23H,1-10,12-16H2,(H2,26,27).
What are the key properties of 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide?
3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide has a molecular weight of 369.59 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide is sourced from PubChem (CID 66897528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).