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

C50H74O9 — CID 70907661

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

[3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 70907661) has the molecular formula C50H74O9 and a molecular weight of 819.13 g/mol. Its IUPAC name is [3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: [3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• PubChem CID: 70907661
• Molecular Formula: C50H74O9
• Molecular Weight: 819.13 g/mol
• Exact Mass: 818.53
• IUPAC Name: [3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• SMILES: CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COCCOCCOCC(O)COC(=O)C3(C)CCCC4(C)c5ccc(C(C)C)cc5CCC34)CCCC21C
• InChI: InChI=1S/C50H74O9/c1-33(2)35-11-15-41-37(27-35)13-17-43-47(41,5)19-9-21-49(43,7)45(53)58-31-39(51)29-56-25-23-55-24-26-57-30-40(52)32-59-46(54)50(8)22-10-20-48(6)42-16-12-36(34(3)4)28-38(42)14-18-44(48)50/h11-12,15-16,27-28,33-34,39-40,43-44,51-52H,9-10,13-14,17-26,29-32H2,1-8H3
• InChIKey: QDYXEZLAIFIWGL-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.13
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The IUPAC name of [3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 70907661) is [3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

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

The canonical SMILES for [3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)OCC(O)COCCOCCOCC(O)COC(=O)C3(C)CCCC4(C)c5ccc(C(C)C)cc5CCC34)CCCC21C.

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

The InChIKey is QDYXEZLAIFIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74O9/c1-33(2)35-11-15-41-37(27-35)13-17-43-47(41,5)19-9-21-49(43,7)45(53)58-31-39(51)29-56-25-23-55-24-26-57-30-40(52)32-59-46(54)50(8)22-10-20-48(6)42-16-12-36(34(3)4)28-38(42)14-18-44(48)50/h11-12,15-16,27-28,33-34,39-40,43-44,51-52H,9-10,13-14,17-26,29-32H2,1-8H3.

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

[3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 819.13 g/mol, XLogP of 8.51, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 70907661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).