2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol

C61H116O20 — CID 118241388

About 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol

2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol (PubChem CID 118241388) has the molecular formula C61H116O20 and a molecular weight of 1169.58 g/mol. Its IUPAC name is 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol.

Molecular Properties

• Compound Name: 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol
• PubChem CID: 118241388
• Molecular Formula: C61H116O20
• Molecular Weight: 1169.58 g/mol
• Exact Mass: 1168.81
• IUPAC Name: 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol
• SMILES: CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCOCCOCCOCCCCCOCCO)C[C@@H]4C[C@H](OCCOCCOCCOCCOCCOCCO)CC[C@]4(C)[C@H]3C[C@H](OCCOCCOCCOCCOCCOCCO)[C@]12C
• InChI: InChI=1S/C61H116O20/c1-5-9-51(2)54-10-11-55-59-56(50-58(61(54,55)4)81-47-44-78-41-38-75-35-33-73-31-29-71-27-24-68-21-16-64)60(3)13-12-53(79-45-42-76-39-36-74-34-32-72-30-28-70-26-23-67-20-15-63)48-52(60)49-57(59)80-46-43-77-40-37-69-25-22-66-18-8-6-7-17-65-19-14-62/h51-59,62-64H,5-50H2,1-4H3/t51-,52+,53-,54-,55+,56+,57-,58+,59+,60+,61-/m1/s1
• InChIKey: QETVGGFTZRHQIW-LPQXCWADSA-N
• XLogP: 5.84
• TPSA: 217.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 57
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol?

The IUPAC name of 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol (CID 118241388) is 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol.

What is the SMILES notation for 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol?

The canonical SMILES for 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCOCCOCCOCCCCCOCCO)C[C@@H]4C[C@H](OCCOCCOCCOCCOCCOCCO)CC[C@]4(C)[C@H]3C[C@H](OCCOCCOCCOCCOCCOCCO)[C@]12C.

What is the InChIKey of 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol?

The InChIKey is QETVGGFTZRHQIW-LPQXCWADSA-N. The full InChI is InChI=1S/C61H116O20/c1-5-9-51(2)54-10-11-55-59-56(50-58(61(54,55)4)81-47-44-78-41-38-75-35-33-73-31-29-71-27-24-68-21-16-64)60(3)13-12-53(79-45-42-76-39-36-74-34-32-72-30-28-70-26-23-67-20-15-63)48-52(60)49-57(59)80-46-43-77-40-37-69-25-22-66-18-8-6-7-17-65-19-14-62/h51-59,62-64H,5-50H2,1-4H3/t51-,52+,53-,54-,55+,56+,57-,58+,59+,60+,61-/m1/s1.

What are the key properties of 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol?

2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol has a molecular weight of 1169.58 g/mol, XLogP of 5.84, 57 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol is sourced from PubChem (CID 118241388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).