1-[2-[2-[2-[[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C60H105NO4 — CID 123203331

About 1-[2-[2-[2-[[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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 123203331) has the molecular formula C60H105NO4 and a molecular weight of 904.50 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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: 123203331
• Molecular Formula: C60H105NO4
• Molecular Weight: 904.50 g/mol
• Exact Mass: 903.80
• IUPAC Name: 1-[2-[2-[2-[[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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]1CCC2C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C60H105NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-40-63-47-53(46-61-39-25-29-50-28-21-22-30-59(50)61)65-44-42-62-41-43-64-52-32-34-54-51(45-52)31-33-56-55(54)37-38-60(5)57(35-36-58(56)60)49(4)27-24-26-48(2)3/h10-11,13-14,31,48-50,52-59H,6-9,12,15-30,32-47H2,1-5H3/t49-,50?,52+,53?,54?,55?,56?,57-,58?,59?,60-/m1/s1
• InChIKey: DNMLNWBNUMLRRN-ASSLYJEYSA-N
• XLogP: 15.91
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.50
LogP ≤ 5	15.91
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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 123203331) is 1-[2-[2-[2-[[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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]1CCC2C(=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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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 DNMLNWBNUMLRRN-ASSLYJEYSA-N. The full InChI is InChI=1S/C60H105NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-40-63-47-53(46-61-39-25-29-50-28-21-22-30-59(50)61)65-44-42-62-41-43-64-52-32-34-54-51(45-52)31-33-56-55(54)37-38-60(5)57(35-36-58(56)60)49(4)27-24-26-48(2)3/h10-11,13-14,31,48-50,52-59H,6-9,12,15-30,32-47H2,1-5H3/t49-,50?,52+,53?,54?,55?,56?,57-,58?,59?,60-/m1/s1.

What are the key properties of 1-[2-[2-[2-[[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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 904.50 g/mol, XLogP of 15.91, 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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[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 123203331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).