2-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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

C59H105NO6 — CID 58391314

About 2-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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 58391314) has the molecular formula C59H105NO6 and a molecular weight of 924.49 g/mol. Its IUPAC name is 2-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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: 58391314
• Molecular Formula: C59H105NO6
• Molecular Weight: 924.49 g/mol
• Exact Mass: 923.79
• IUPAC Name: 2-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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: CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCCCC1)OCCOCCOC(=O)CO[C@H]1CCC2(C)C(=CCC3C4CC[C@@H]([C@H](C)CCCC(C)C)C4(C)CC[C@H]32)C1
• InChI: InChI=1S/C59H105NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-63-46-52(45-60-37-23-22-24-38-60)64-42-40-62-41-43-65-57(61)47-66-51-33-35-58(5)50(44-51)29-30-53-55-32-31-54(49(4)28-26-27-48(2)3)59(55,6)36-34-56(53)58/h14-15,29,48-49,51-56H,7-13,16-28,30-47H2,1-6H3/b15-14-/t49-,51+,52?,53?,54+,55?,56-,58?,59?/m1/s1
• InChIKey: OLGYZZRULCVJQK-IXELJCFFSA-N
• XLogP: 14.90
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.49
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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 58391314) is 2-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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 CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCCCC1)OCCOCCOC(=O)CO[C@H]1CCC2(C)C(=CCC3C4CC[C@@H]([C@H](C)CCCC(C)C)C4(C)CC[C@H]32)C1.

What is the InChIKey of 2-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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 OLGYZZRULCVJQK-IXELJCFFSA-N. The full InChI is InChI=1S/C59H105NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-63-46-52(45-60-37-23-22-24-38-60)64-42-40-62-41-43-65-57(61)47-66-51-33-35-58(5)50(44-51)29-30-53-55-32-31-54(49(4)28-26-27-48(2)3)59(55,6)36-34-56(53)58/h14-15,29,48-49,51-56H,7-13,16-28,30-47H2,1-6H3/b15-14-/t49-,51+,52?,53?,54+,55?,56-,58?,59?/m1/s1.

What are the key properties of 2-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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 924.49 g/mol, XLogP of 14.90, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[(Z)-octadec-9-enoxy]-3-piperidin-1-ylpropan-2-yl]oxyethoxy]ethyl 2-[[(3S,9R,17S)-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 58391314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).