(3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine

C115H203NO7 — CID 158589794

About (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine

(3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine (PubChem CID 158589794) has the molecular formula C115H203NO7 and a molecular weight of 1711.89 g/mol. Its IUPAC name is (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine.

Molecular Properties

• Compound Name: (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine
• PubChem CID: 158589794
• Molecular Formula: C115H203NO7
• Molecular Weight: 1711.89 g/mol
• Exact Mass: 1710.56
• IUPAC Name: (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CC1CCCCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCCC1)OCCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C58H102O4.C57H101NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-60-46-52(44-49-29-23-22-24-30-49)62-43-41-59-40-42-61-51-35-37-57(5)50(45-51)31-32-53-55-34-33-54(48(4)28-26-27-47(2)3)58(55,6)38-36-56(53)57;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41-59-46-51(45-58-39-23-22-24-40-58)61-43-27-26-42-60-50-35-37-56(5)49(44-50)31-32-52-54-34-33-53(48(4)30-28-29-47(2)3)57(54,6)38-36-55(52)56/h11-12,14-15,31,47-49,51-56H,7-10,13,16-30,32-46H2,1-6H3;11-12,14-15,31,47-48,50-55H,7-10,13,16-30,32-46H2,1-6H3/b2*12-11-,15-14-/t48-,51+,52?,53?,54-,55?,56?,57+,58-;48-,50+,51?,52?,53-,54?,55?,56+,57-/m11/s1
• InChIKey: HUHMWFBGLSOXDJ-VTBPBVSCSA-N
• XLogP: 32.51
• TPSA: 67.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 63
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1711.89
LogP ≤ 5	32.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine?

The IUPAC name of (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine (CID 158589794) is (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine.

What is the SMILES notation for (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine?

The canonical SMILES for (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CC1CCCCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCCC1)OCCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine?

The InChIKey is HUHMWFBGLSOXDJ-VTBPBVSCSA-N. The full InChI is InChI=1S/C58H102O4.C57H101NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-60-46-52(44-49-29-23-22-24-30-49)62-43-41-59-40-42-61-51-35-37-57(5)50(45-51)31-32-53-55-34-33-54(48(4)28-26-27-47(2)3)58(55,6)38-36-56(53)57;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41-59-46-51(45-58-39-23-22-24-40-58)61-43-27-26-42-60-50-35-37-56(5)49(44-50)31-32-52-54-34-33-53(48(4)30-28-29-47(2)3)57(54,6)38-36-55(52)56/h11-12,14-15,31,47-49,51-56H,7-10,13,16-30,32-46H2,1-6H3;11-12,14-15,31,47-48,50-55H,7-10,13,16-30,32-46H2,1-6H3/b2*12-11-,15-14-/t48-,51+,52?,53?,54-,55?,56?,57+,58-;48-,50+,51?,52?,53-,54?,55?,56+,57-/m11/s1.

What are the key properties of (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine?

(3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine has a molecular weight of 1711.89 g/mol, XLogP of 32.51, 63 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R,17R)-3-[2-[2-[1-cyclohexyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]oxyethoxy]ethoxy]-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]phenanthrene;1-[2-[4-[[(3S,10R,13R,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]butoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperidine is sourced from PubChem (CID 158589794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).