(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]-3-methylpyrrolidine

C57H101NO4 — CID 123323122

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]-3-methylpyrrolidine

(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]-3-methylpyrrolidine (PubChem CID 123323122) has the molecular formula C57H101NO4 and a molecular weight of 864.44 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]-3-methylpyrrolidine.

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]-3-methylpyrrolidine
• PubChem CID: 123323122
• Molecular Formula: C57H101NO4
• Molecular Weight: 864.44 g/mol
• Exact Mass: 863.77
• 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]-3-methylpyrrolidine
• SMILES: CCCCCC=CCC=CCCCCCCCCOCC(CN1CC[C@@H](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/C57H101NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37-60-45-51(44-58-36-33-47(4)43-58)62-41-39-59-38-40-61-50-31-34-56(6)49(42-50)27-28-52-54-30-29-53(48(5)26-24-25-46(2)3)57(54,7)35-32-55(52)56/h12-13,15-16,27,46-48,50-55H,8-11,14,17-26,28-45H2,1-7H3/t47-,48-,50+,51?,52?,53-,54?,55?,56+,57-/m1/s1
• InChIKey: GTBDQLYNSCBYCW-KBLWCOFBSA-N
• XLogP: 14.99
• 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	14.99
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 (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]-3-methylpyrrolidine?

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]-3-methylpyrrolidine (CID 123323122) 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]-3-methylpyrrolidine.

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]-3-methylpyrrolidine?

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]-3-methylpyrrolidine is CCCCCC=CCC=CCCCCCCCCOCC(CN1CC[C@@H](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]-3-methylpyrrolidine?

The InChIKey is GTBDQLYNSCBYCW-KBLWCOFBSA-N. The full InChI is InChI=1S/C57H101NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37-60-45-51(44-58-36-33-47(4)43-58)62-41-39-59-38-40-61-50-31-34-56(6)49(42-50)27-28-52-54-30-29-53(48(5)26-24-25-46(2)3)57(54,7)35-32-55(52)56/h12-13,15-16,27,46-48,50-55H,8-11,14,17-26,28-45H2,1-7H3/t47-,48-,50+,51?,52?,53-,54?,55?,56+,57-/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]-3-methylpyrrolidine?

(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]-3-methylpyrrolidine has a molecular weight of 864.44 g/mol, XLogP of 14.99, 32 rotatable bonds, 0 hydrogen bond donors, and 5 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]-3-methylpyrrolidine is sourced from PubChem (CID 123323122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).