(2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine

C58H103NO5 — CID 121257159

About (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine

(2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine (PubChem CID 121257159) has the molecular formula C58H103NO5 and a molecular weight of 894.46 g/mol. Its IUPAC name is (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine
• PubChem CID: 121257159
• Molecular Formula: C58H103NO5
• Molecular Weight: 894.46 g/mol
• Exact Mass: 893.78
• IUPAC Name: (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1C[C@@H](C)O[C@@H](C)C1)OCCOCCO[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/C58H103NO5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-61-45-52(44-59-42-48(5)64-49(6)43-59)63-40-38-60-37-39-62-51-32-34-57(7)50(41-51)28-29-53-55-31-30-54(47(4)27-25-26-46(2)3)58(55,8)35-33-56(53)57/h13-14,16-17,28,46-49,51-56H,9-12,15,18-27,29-45H2,1-8H3/b14-13-,17-16-/t47-,48-,49+,51+,52?,53+,54-,55+,56+,57+,58-/m1/s1
• InChIKey: PVLVYMJKEGYUQV-HOJVZCPFSA-N
• XLogP: 14.75
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.46
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine?

The IUPAC name of (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine (CID 121257159) is (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine.

What is the SMILES notation for (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine?

The canonical SMILES for (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1C[C@@H](C)O[C@@H](C)C1)OCCOCCO[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 (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine?

The InChIKey is PVLVYMJKEGYUQV-HOJVZCPFSA-N. The full InChI is InChI=1S/C58H103NO5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-61-45-52(44-59-42-48(5)64-49(6)43-59)63-40-38-60-37-39-62-51-32-34-57(7)50(41-51)28-29-53-55-31-30-54(47(4)27-25-26-46(2)3)58(55,8)35-33-56(53)57/h13-14,16-17,28,46-49,51-56H,9-12,15,18-27,29-45H2,1-8H3/b14-13-,17-16-/t47-,48-,49+,51+,52?,53+,54-,55+,56+,57+,58-/m1/s1.

What are the key properties of (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine?

(2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine has a molecular weight of 894.46 g/mol, XLogP of 14.75, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-[2-[2-[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]oxy]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 121257159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).