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

C38H72 — CID 144954848

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

ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 144954848) has the molecular formula C38H72 and a molecular weight of 528.99 g/mol. Its IUPAC name is ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 144954848
• Molecular Formula: C38H72
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.56
• IUPAC Name: ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC.CC.CCCCCCCCCCCCCC[C@H]1CC[C@H]2C3CC=C4CC(C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H60.2C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19-21-31-30-20-18-29-26-27(2)22-24-34(29,4)32(30)23-25-33(28,31)3;2*1-2/h18,27-28,30-32H,5-17,19-26H2,1-4H3;2*1-2H3/t27?,28-,30?,31-,32-,33+,34-;;/m0../s1
• InChIKey: VOBXDARXPSFXAX-DMGFKDQJSA-N
• XLogP: 13.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	13.35
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,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 144954848) is ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-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,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

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

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

The InChIKey is VOBXDARXPSFXAX-DMGFKDQJSA-N. The full InChI is InChI=1S/C34H60.2C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19-21-31-30-20-18-29-26-27(2)22-24-34(29,4)32(30)23-25-33(28,31)3;2*1-2/h18,27-28,30-32H,5-17,19-26H2,1-4H3;2*1-2H3/t27?,28-,30?,31-,32-,33+,34-;;/m0../s1.

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

ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 528.99 g/mol, XLogP of 13.35, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 144954848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).