1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C61H107NO4 — CID 123857474

About 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 123857474) has the molecular formula C61H107NO4 and a molecular weight of 918.53 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
• PubChem CID: 123857474
• Molecular Formula: C61H107NO4
• Molecular Weight: 918.53 g/mol
• Exact Mass: 917.82
• IUPAC Name: 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
• SMILES: CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCC2CCCCC21)OCCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C61H107NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-41-64-48-54(47-62-40-26-30-51-29-22-23-31-59(51)62)66-45-43-63-42-44-65-53-36-38-60(5)52(46-53)32-33-55-57-35-34-56(50(4)28-25-27-49(2)3)61(57,6)39-37-58(55)60/h11-12,14-15,32,49-51,53-59H,7-10,13,16-31,33-48H2,1-6H3/t50-,51?,53+,54?,55?,56-,57?,58?,59?,60+,61-/m1/s1
• InChIKey: RVMSBAPQRINWEO-XTYBBSBQSA-N
• XLogP: 16.30
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.53
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?

The IUPAC name of 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 123857474) is 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

What is the SMILES notation for 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?

The canonical SMILES for 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCC2CCCCC21)OCCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?

The InChIKey is RVMSBAPQRINWEO-XTYBBSBQSA-N. The full InChI is InChI=1S/C61H107NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-41-64-48-54(47-62-40-26-30-51-29-22-23-31-59(51)62)66-45-43-63-42-44-65-53-36-38-60(5)52(46-53)32-33-55-57-35-34-56(50(4)28-25-27-49(2)3)61(57,6)39-37-58(55)60/h11-12,14-15,32,49-51,53-59H,7-10,13,16-31,33-48H2,1-6H3/t50-,51?,53+,54?,55?,56-,57?,58?,59?,60+,61-/m1/s1.

What are the key properties of 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?

1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 918.53 g/mol, XLogP of 16.30, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-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]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 123857474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).