1-[(2S)-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]piperidine

C57H101NO4 — CID 123183345

About 1-[(2S)-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]piperidine

1-[(2S)-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]piperidine (PubChem CID 123183345) has the molecular formula C57H101NO4 and a molecular weight of 864.44 g/mol. Its IUPAC name is 1-[(2S)-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]piperidine.

Molecular Properties

• Compound Name: 1-[(2S)-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]piperidine
• PubChem CID: 123183345
• Molecular Formula: C57H101NO4
• Molecular Weight: 864.44 g/mol
• Exact Mass: 863.77
• IUPAC Name: 1-[(2S)-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]piperidine
• SMILES: CCCCCC=CCC=CCCCCCCCCOC[C@H](CN1CCCCC1)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/C57H101NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-60-46-51(45-58-37-23-22-24-38-58)62-43-41-59-40-42-61-50-33-35-56(5)49(44-50)29-30-52-54-32-31-53(48(4)28-26-27-47(2)3)57(54,6)36-34-55(52)56/h11-12,14-15,29,47-48,50-55H,7-10,13,16-28,30-46H2,1-6H3/t48-,50+,51+,52?,53-,54?,55?,56+,57-/m1/s1
• InChIKey: WQINYWDRRGTCRT-INWMUOKDSA-N
• XLogP: 15.13
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.44
LogP ≤ 5	15.13
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-[(2S)-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]piperidine?

The IUPAC name of 1-[(2S)-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]piperidine (CID 123183345) is 1-[(2S)-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]piperidine.

What is the SMILES notation for 1-[(2S)-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]piperidine?

The canonical SMILES for 1-[(2S)-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]piperidine is CCCCCC=CCC=CCCCCCCCCOC[C@H](CN1CCCCC1)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-[(2S)-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]piperidine?

The InChIKey is WQINYWDRRGTCRT-INWMUOKDSA-N. The full InChI is InChI=1S/C57H101NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-60-46-51(45-58-37-23-22-24-38-58)62-43-41-59-40-42-61-50-33-35-56(5)49(44-50)29-30-52-54-32-31-53(48(4)28-26-27-47(2)3)57(54,6)36-34-55(52)56/h11-12,14-15,29,47-48,50-55H,7-10,13,16-28,30-46H2,1-6H3/t48-,50+,51+,52?,53-,54?,55?,56+,57-/m1/s1.

What are the key properties of 1-[(2S)-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]piperidine?

1-[(2S)-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]piperidine has a molecular weight of 864.44 g/mol, XLogP of 15.13, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-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]piperidine is sourced from PubChem (CID 123183345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).