4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine

C57H103NO5 — CID 123315895

About 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine

4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine (PubChem CID 123315895) has the molecular formula C57H103NO5 and a molecular weight of 882.45 g/mol. Its IUPAC name is 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine
• PubChem CID: 123315895
• Molecular Formula: C57H103NO5
• Molecular Weight: 882.45 g/mol
• Exact Mass: 881.78
• IUPAC Name: 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine
• SMILES: CCCCCCCCC=CCCCCCCCCOCC(CCN1CCOCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C57H103NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-61-46-51(32-35-58-36-39-59-40-37-58)63-44-42-60-41-43-62-50-30-33-56(5)49(45-50)26-27-52-54-29-28-53(48(4)25-23-24-47(2)3)57(54,6)34-31-55(52)56/h14-15,26,47-48,50-55H,7-13,16-25,27-46H2,1-6H3/t48-,50+,51?,52?,53?,54?,55?,56+,57-/m1/s1
• InChIKey: AZIMWBBDPQZWQQ-RSNSROQESA-N
• XLogP: 14.59
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.45
LogP ≤ 5	14.59
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 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine?

The IUPAC name of 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine (CID 123315895) is 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine.

What is the SMILES notation for 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine?

The canonical SMILES for 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine is CCCCCCCCC=CCCCCCCCCOCC(CCN1CCOCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine?

The InChIKey is AZIMWBBDPQZWQQ-RSNSROQESA-N. The full InChI is InChI=1S/C57H103NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-61-46-51(32-35-58-36-39-59-40-37-58)63-44-42-60-41-43-62-50-30-33-56(5)49(45-50)26-27-52-54-29-28-53(48(4)25-23-24-47(2)3)57(54,6)34-31-55(52)56/h14-15,26,47-48,50-55H,7-13,16-25,27-46H2,1-6H3/t48-,50+,51?,52?,53?,54?,55?,56+,57-/m1/s1.

What are the key properties of 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine?

4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine has a molecular weight of 882.45 g/mol, XLogP of 14.59, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[[(3S,10R,13R)-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]-4-octadec-9-enoxybutyl]morpholine is sourced from PubChem (CID 123315895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).