ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C42H78 — CID 171107480

About ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 171107480) has the molecular formula C42H78 and a molecular weight of 583.09 g/mol. Its IUPAC name is ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 171107480
• Molecular Formula: C42H78
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.61
• IUPAC Name: ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC.CCCCCCCCCCCCCCCCCCCC[C@H]1CC[C@H]2C3CC=C4CC(C)CCC4(C)[C@H]3CCC12C
• InChI: InChI=1S/C40H72.C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34-25-27-37-36-26-24-35-32-33(2)28-30-40(35,4)38(36)29-31-39(34,37)3;1-2/h24,33-34,36-38H,5-23,25-32H2,1-4H3;1-2H3/t33?,34-,36?,37-,38-,39?,40?;/m0./s1
• InChIKey: JSJCZWODYCQBMB-LSJOJHAGSA-N
• XLogP: 14.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 171107480) is ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC.CCCCCCCCCCCCCCCCCCCC[C@H]1CC[C@H]2C3CC=C4CC(C)CCC4(C)[C@H]3CCC12C.

What is the InChIKey of ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is JSJCZWODYCQBMB-LSJOJHAGSA-N. The full InChI is InChI=1S/C40H72.C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34-25-27-37-36-26-24-35-32-33(2)28-30-40(35,4)38(36)29-31-39(34,37)3;1-2/h24,33-34,36-38H,5-23,25-32H2,1-4H3;1-2H3/t33?,34-,36?,37-,38-,39?,40?;/m0./s1.

What are the key properties of ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 583.09 g/mol, XLogP of 14.66, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 171107480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).