2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate

C59H102N2O6 — CID 123673503

About 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate

2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate (PubChem CID 123673503) has the molecular formula C59H102N2O6 and a molecular weight of 935.47 g/mol. Its IUPAC name is 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate
• PubChem CID: 123673503
• Molecular Formula: C59H102N2O6
• Molecular Weight: 935.47 g/mol
• Exact Mass: 934.77
• IUPAC Name: 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate
• SMILES: CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)CCNC(=O)O[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/C59H102N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41-64-46-51(45-61-39-23-22-24-40-61)65-42-43-66-56(62)35-38-60-57(63)67-50-33-36-58(5)49(44-50)29-30-52-54-32-31-53(48(4)28-26-27-47(2)3)59(54,6)37-34-55(52)58/h11-12,14-15,29,47-48,50-55H,7-10,13,16-28,30-46H2,1-6H3,(H,60,63)/t48-,50+,51?,52+,53-,54+,55+,58+,59-/m1/s1
• InChIKey: VXOJSDJIUFYXQO-YOQUPOHASA-N
• XLogP: 14.76
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.47
LogP ≤ 5	14.76
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-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate?

The IUPAC name of 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate (CID 123673503) is 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate.

What is the SMILES notation for 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate?

The canonical SMILES for 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate is CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)CCNC(=O)O[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-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate?

The InChIKey is VXOJSDJIUFYXQO-YOQUPOHASA-N. The full InChI is InChI=1S/C59H102N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41-64-46-51(45-61-39-23-22-24-40-61)65-42-43-66-56(62)35-38-60-57(63)67-50-33-36-58(5)49(44-50)29-30-52-54-32-31-53(48(4)28-26-27-47(2)3)59(54,6)37-34-55(52)58/h11-12,14-15,29,47-48,50-55H,7-10,13,16-28,30-46H2,1-6H3,(H,60,63)/t48-,50+,51?,52+,53-,54+,55+,58+,59-/m1/s1.

What are the key properties of 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate?

2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate has a molecular weight of 935.47 g/mol, XLogP of 14.76, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl 3-[[(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]oxycarbonylamino]propanoate is sourced from PubChem (CID 123673503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).