[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate

C48H78O8 — CID 118654409

About [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate

[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 118654409) has the molecular formula C48H78O8 and a molecular weight of 783.14 g/mol. Its IUPAC name is [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
• PubChem CID: 118654409
• Molecular Formula: C48H78O8
• Molecular Weight: 783.14 g/mol
• Exact Mass: 782.57
• IUPAC Name: [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
• SMILES: CC(C)C1CCC2=C(CCC3C(C)(C(=O)OCC(O)COCCOCC(O)COC(=O)C4(C)CCCC5(C)C6=C(CCC45)CC(C(C)C)CC6)CCCC23C)C1
• InChI: InChI=1S/C48H78O8/c1-31(2)33-11-15-39-35(25-33)13-17-41-45(39,5)19-9-21-47(41,7)43(51)55-29-37(49)27-53-23-24-54-28-38(50)30-56-44(52)48(8)22-10-20-46(6)40-16-12-34(32(3)4)26-36(40)14-18-42(46)48/h31-34,37-38,41-42,49-50H,9-30H2,1-8H3
• InChIKey: WUMLIEAPVOFIHH-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.14
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
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 [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

The IUPAC name of [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate (CID 118654409) is [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate.

What is the SMILES notation for [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

The canonical SMILES for [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate is CC(C)C1CCC2=C(CCC3C(C)(C(=O)OCC(O)COCCOCC(O)COC(=O)C4(C)CCCC5(C)C6=C(CCC45)CC(C(C)C)CC6)CCCC23C)C1.

What is the InChIKey of [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

The InChIKey is WUMLIEAPVOFIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78O8/c1-31(2)33-11-15-39-35(25-33)13-17-41-45(39,5)19-9-21-47(41,7)43(51)55-29-37(49)27-53-23-24-54-28-38(50)30-56-44(52)48(8)22-10-20-46(6)40-16-12-34(32(3)4)26-36(40)14-18-42(46)48/h31-34,37-38,41-42,49-50H,9-30H2,1-8H3.

What are the key properties of [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate?

[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 783.14 g/mol, XLogP of 9.55, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 118654409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).