2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol

C31H54O3 — CID 146367603

About 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol

2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol (PubChem CID 146367603) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol
• PubChem CID: 146367603
• Molecular Formula: C31H54O3
• Molecular Weight: 474.77 g/mol
• Exact Mass: 474.41
• IUPAC Name: 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCOCCO)CC[C@@]4(C)C3CC[C@@]12C
• InChI: InChI=1S/C31H54O3/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(34-20-19-33-18-17-32)13-15-30(24,4)29(26)14-16-31(27,28)5/h9,22-23,25-29,32H,6-8,10-21H2,1-5H3/t23?,25?,26?,27?,28?,29?,30-,31+/m1/s1
• InChIKey: QODKZBLJMHZMAI-JLBGWWKCSA-N
• XLogP: 7.42
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.77
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol (CID 146367603) is 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCOCCO)CC[C@@]4(C)C3CC[C@@]12C.

What is the InChIKey of 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol?

The InChIKey is QODKZBLJMHZMAI-JLBGWWKCSA-N. The full InChI is InChI=1S/C31H54O3/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(34-20-19-33-18-17-32)13-15-30(24,4)29(26)14-16-31(27,28)5/h9,22-23,25-29,32H,6-8,10-21H2,1-5H3/t23?,25?,26?,27?,28?,29?,30-,31+/m1/s1.

What are the key properties of 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol?

2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol has a molecular weight of 474.77 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol is sourced from PubChem (CID 146367603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).