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

C65H106N2O6 — CID 123779018

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

2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl (2S)-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]oxycarbonylamino]-3-phenylpropanoate (PubChem CID 123779018) has the molecular formula C65H106N2O6 and a molecular weight of 1011.57 g/mol. Its IUPAC name is 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl (2S)-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]oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl (2S)-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]oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 123779018
• Molecular Formula: C65H106N2O6
• Molecular Weight: 1011.57 g/mol
• Exact Mass: 1010.81
• IUPAC Name: 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl (2S)-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]oxycarbonylamino]-3-phenylpropanoate
• SMILES: CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)[C@H](Cc1ccccc1)NC(=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/C65H106N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-44-70-50-56(49-67-42-26-23-27-43-67)71-45-46-72-62(68)61(47-53-32-24-22-25-33-53)66-63(69)73-55-38-40-64(5)54(48-55)34-35-57-59-37-36-58(52(4)31-29-30-51(2)3)65(59,6)41-39-60(57)64/h11-12,14-15,22,24-25,32-34,51-52,55-61H,7-10,13,16-21,23,26-31,35-50H2,1-6H3,(H,66,69)/t52-,55+,56?,57+,58-,59+,60+,61+,64+,65-/m1/s1
• InChIKey: TZXTWPJCSLNKNZ-VNDSSJAESA-N
• XLogP: 15.98
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.57
LogP ≤ 5	15.98
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 (2S)-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]oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl (2S)-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]oxycarbonylamino]-3-phenylpropanoate (CID 123779018) is 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl (2S)-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]oxycarbonylamino]-3-phenylpropanoate.

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

The canonical SMILES for 2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl (2S)-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]oxycarbonylamino]-3-phenylpropanoate is CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)[C@H](Cc1ccccc1)NC(=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 (2S)-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]oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is TZXTWPJCSLNKNZ-VNDSSJAESA-N. The full InChI is InChI=1S/C65H106N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-44-70-50-56(49-67-42-26-23-27-43-67)71-45-46-72-62(68)61(47-53-32-24-22-25-33-53)66-63(69)73-55-38-40-64(5)54(48-55)34-35-57-59-37-36-58(52(4)31-29-30-51(2)3)65(59,6)41-39-60(57)64/h11-12,14-15,22,24-25,32-34,51-52,55-61H,7-10,13,16-21,23,26-31,35-50H2,1-6H3,(H,66,69)/t52-,55+,56?,57+,58-,59+,60+,61+,64+,65-/m1/s1.

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

2-(1-octadeca-9,12-dienoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl (2S)-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]oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 1011.57 g/mol, XLogP of 15.98, 33 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 (2S)-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]oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 123779018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).