1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine

C57H101NO3 — CID 123515497

About 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine

1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine (PubChem CID 123515497) has the molecular formula C57H101NO3 and a molecular weight of 848.44 g/mol. Its IUPAC name is 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine.

Molecular Properties

• Compound Name: 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine
• PubChem CID: 123515497
• Molecular Formula: C57H101NO3
• Molecular Weight: 848.44 g/mol
• Exact Mass: 847.78
• IUPAC Name: 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine
• SMILES: CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCCC1)OCCCCO[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/C57H101NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41-59-46-51(45-58-39-23-22-24-40-58)61-43-27-26-42-60-50-35-37-56(5)49(44-50)31-32-52-54-34-33-53(48(4)30-28-29-47(2)3)57(54,6)38-36-55(52)56/h11-12,14-15,31,47-48,50-55H,7-10,13,16-30,32-46H2,1-6H3/t48-,50+,51?,52?,53-,54?,55?,56+,57-/m1/s1
• InChIKey: DCRZOAHPZNBMGK-WXABURRMSA-N
• XLogP: 15.89
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.44
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine?

The IUPAC name of 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine (CID 123515497) is 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine.

What is the SMILES notation for 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine?

The canonical SMILES for 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine is CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCCC1)OCCCCO[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-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine?

The InChIKey is DCRZOAHPZNBMGK-WXABURRMSA-N. The full InChI is InChI=1S/C57H101NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41-59-46-51(45-58-39-23-22-24-40-58)61-43-27-26-42-60-50-35-37-56(5)49(44-50)31-32-52-54-34-33-53(48(4)30-28-29-47(2)3)57(54,6)38-36-55(52)56/h11-12,14-15,31,47-48,50-55H,7-10,13,16-30,32-46H2,1-6H3/t48-,50+,51?,52?,53-,54?,55?,56+,57-/m1/s1.

What are the key properties of 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine?

1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine has a molecular weight of 848.44 g/mol, XLogP of 15.89, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[(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]butoxy]-3-octadeca-9,12-dienoxypropyl]piperidine is sourced from PubChem (CID 123515497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).