ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C32H60 — CID 154673167

About ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 154673167) has the molecular formula C32H60 and a molecular weight of 444.83 g/mol. Its IUPAC name is ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 154673167
• Molecular Formula: C32H60
• Molecular Weight: 444.83 g/mol
• Exact Mass: 444.47
• IUPAC Name: ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC.CC.CCC1CCC2(C)C(=CC[C@@H]3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C28H48.2C2H6/c1-6-21-15-17-28(5)23(19-21)11-13-24-25-14-12-22(10-8-7-9-20(2)3)27(25,4)18-16-26(24)28;2*1-2/h11,20-22,24-26H,6-10,12-19H2,1-5H3;2*1-2H3/t21?,22?,24-,25?,26?,27?,28?;;/m0../s1
• InChIKey: GADXNJTVZMNSOS-BOZQQBDOSA-N
• XLogP: 10.86
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.83
LogP ≤ 5	10.86
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;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 154673167) is ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC.CC.CCC1CCC2(C)C(=CC[C@@H]3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

What is the InChIKey of ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is GADXNJTVZMNSOS-BOZQQBDOSA-N. The full InChI is InChI=1S/C28H48.2C2H6/c1-6-21-15-17-28(5)23(19-21)11-13-24-25-14-12-22(10-8-7-9-20(2)3)27(25,4)18-16-26(24)28;2*1-2/h11,20-22,24-26H,6-10,12-19H2,1-5H3;2*1-2H3/t21?,22?,24-,25?,26?,27?,28?;;/m0../s1.

What are the key properties of ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 444.83 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 154673167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).