2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate

C58H102N2O6 — CID 123689946

About 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate

2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate (PubChem CID 123689946) has the molecular formula C58H102N2O6 and a molecular weight of 923.46 g/mol. Its IUPAC name is 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate
• PubChem CID: 123689946
• Molecular Formula: C58H102N2O6
• Molecular Weight: 923.46 g/mol
• Exact Mass: 922.77
• IUPAC Name: 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate
• SMILES: CCCCCCCCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)CNC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1
• InChI: InChI=1S/C58H102N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-63-45-50(44-60-37-23-22-24-38-60)64-40-41-65-55(61)43-59-56(62)66-49-33-35-57(5)48(42-49)29-30-51-53-32-31-52(47(4)28-26-27-46(2)3)58(53,6)36-34-54(51)57/h14-15,29,46-47,49-54H,7-13,16-28,30-45H2,1-6H3,(H,59,62)/t47?,49?,50?,51-,52?,53?,54?,57-,58?/m0/s1
• InChIKey: FIBWVLGKCGDBBT-NJGQSUAASA-N
• XLogP: 14.59
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.46
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	1
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-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate?

The IUPAC name of 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate (CID 123689946) is 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate.

What is the SMILES notation for 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate?

The canonical SMILES for 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate is CCCCCCCCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)CNC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1.

What is the InChIKey of 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate?

The InChIKey is FIBWVLGKCGDBBT-NJGQSUAASA-N. The full InChI is InChI=1S/C58H102N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-63-45-50(44-60-37-23-22-24-38-60)64-40-41-65-55(61)43-59-56(62)66-49-33-35-57(5)48(42-49)29-30-51-53-32-31-52(47(4)28-26-27-46(2)3)58(53,6)36-34-54(51)57/h14-15,29,46-47,49-54H,7-13,16-28,30-45H2,1-6H3,(H,59,62)/t47?,49?,50?,51-,52?,53?,54?,57-,58?/m0/s1.

What are the key properties of 2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate?

2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 2-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate has a molecular weight of 923.46 g/mol, XLogP of 14.59, 32 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[(8S,10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 123689946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).