2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate

C57H101NO5 — CID 123512626

About 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate

2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate (PubChem CID 123512626) has the molecular formula C57H101NO5 and a molecular weight of 880.44 g/mol. Its IUPAC name is 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate.

Molecular Properties

• Compound Name: 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate
• PubChem CID: 123512626
• Molecular Formula: C57H101NO5
• Molecular Weight: 880.44 g/mol
• Exact Mass: 879.77
• IUPAC Name: 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate
• SMILES: CCCCCCCCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C57H101NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-60-44-50(43-58-37-23-22-24-38-58)61-40-41-62-55(59)45-63-49-33-35-56(5)48(42-49)29-30-51-53-32-31-52(47(4)28-26-27-46(2)3)57(53,6)36-34-54(51)56/h14-15,29,46-47,49-54H,7-13,16-28,30-45H2,1-6H3/t47-,49+,50?,51+,52-,53+,54+,56+,57-/m1/s1
• InChIKey: POCHRPJWHUAGSO-WKCWEENHSA-N
• XLogP: 14.88
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.44
LogP ≤ 5	14.88
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 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate?

The IUPAC name of 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate (CID 123512626) is 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate.

What is the SMILES notation for 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate?

The canonical SMILES for 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate is CCCCCCCCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate?

The InChIKey is POCHRPJWHUAGSO-WKCWEENHSA-N. The full InChI is InChI=1S/C57H101NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-60-44-50(43-58-37-23-22-24-38-58)61-40-41-62-55(59)45-63-49-33-35-56(5)48(42-49)29-30-51-53-32-31-52(47(4)28-26-27-46(2)3)57(53,6)36-34-54(51)56/h14-15,29,46-47,49-54H,7-13,16-28,30-45H2,1-6H3/t47-,49+,50?,51+,52-,53+,54+,56+,57-/m1/s1.

What are the key properties of 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate?

2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate has a molecular weight of 880.44 g/mol, XLogP of 14.88, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(3S,8S,9S,10R,13R,14S,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]acetate is sourced from PubChem (CID 123512626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).