(3R)-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]-N,N-dimethylpyrrolidin-3-amine

C58H104N2O4 — CID 123139133

About (3R)-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]-N,N-dimethylpyrrolidin-3-amine

(3R)-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]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 123139133) has the molecular formula C58H104N2O4 and a molecular weight of 893.48 g/mol. Its IUPAC name is (3R)-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]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R)-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]-N,N-dimethylpyrrolidin-3-amine
• PubChem CID: 123139133
• Molecular Formula: C58H104N2O4
• Molecular Weight: 893.48 g/mol
• Exact Mass: 892.80
• IUPAC Name: (3R)-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]-N,N-dimethylpyrrolidin-3-amine
• SMILES: CCCCCC=CCC=CCCCCCCCCOCC(CN1CC[C@@H](N(C)C)C1)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/C58H104N2O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38-62-46-52(45-60-37-34-50(44-60)59(7)8)64-42-40-61-39-41-63-51-32-35-57(5)49(43-51)28-29-53-55-31-30-54(48(4)27-25-26-47(2)3)58(55,6)36-33-56(53)57/h13-14,16-17,28,47-48,50-56H,9-12,15,18-27,29-46H2,1-8H3/t48-,50-,51+,52?,53?,54-,55?,56?,57+,58-/m1/s1
• InChIKey: ZXIXGXPIURYARR-QQNLGLANSA-N
• XLogP: 14.28
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.48
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (3R)-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]-N,N-dimethylpyrrolidin-3-amine?

The IUPAC name of (3R)-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]-N,N-dimethylpyrrolidin-3-amine (CID 123139133) is (3R)-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]-N,N-dimethylpyrrolidin-3-amine.

What is the SMILES notation for (3R)-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]-N,N-dimethylpyrrolidin-3-amine?

The canonical SMILES for (3R)-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]-N,N-dimethylpyrrolidin-3-amine is CCCCCC=CCC=CCCCCCCCCOCC(CN1CC[C@@H](N(C)C)C1)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 (3R)-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]-N,N-dimethylpyrrolidin-3-amine?

The InChIKey is ZXIXGXPIURYARR-QQNLGLANSA-N. The full InChI is InChI=1S/C58H104N2O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38-62-46-52(45-60-37-34-50(44-60)59(7)8)64-42-40-61-39-41-63-51-32-35-57(5)49(43-51)28-29-53-55-31-30-54(48(4)27-25-26-47(2)3)58(55,6)36-33-56(53)57/h13-14,16-17,28,47-48,50-56H,9-12,15,18-27,29-46H2,1-8H3/t48-,50-,51+,52?,53?,54-,55?,56?,57+,58-/m1/s1.

What are the key properties of (3R)-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]-N,N-dimethylpyrrolidin-3-amine?

(3R)-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]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 893.48 g/mol, XLogP of 14.28, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 123139133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).