2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C43H60O5 — CID 118026456

About 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 118026456) has the molecular formula C43H60O5 and a molecular weight of 656.95 g/mol. Its IUPAC name is 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• PubChem CID: 118026456
• Molecular Formula: C43H60O5
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.44
• IUPAC Name: 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• SMILES: CC(C)c1ccc2c(c1)CCC1C2CCCC1(C)C(=O)OCCOCCOC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12
• InChI: InChI=1S/C43H60O5/c1-28(2)30-11-15-34-32(26-30)13-17-37-35(34)10-8-19-42(37,6)39(44)47-24-22-46-23-25-48-40(45)43(7)21-9-20-41(5)36-16-12-31(29(3)4)27-33(36)14-18-38(41)43/h11-12,15-16,26-29,35,37-38H,8-10,13-14,17-25H2,1-7H3
• InChIKey: CJJQWRAHKHZCTP-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The IUPAC name of 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 118026456) is 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

What is the SMILES notation for 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The canonical SMILES for 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CC(C)c1ccc2c(c1)CCC1C2CCCC1(C)C(=O)OCCOCCOC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.

What is the InChIKey of 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The InChIKey is CJJQWRAHKHZCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O5/c1-28(2)30-11-15-34-32(26-30)13-17-37-35(34)10-8-19-42(37,6)39(44)47-24-22-46-23-25-48-40(45)43(7)21-9-20-41(5)36-16-12-31(29(3)4)27-33(36)14-18-38(41)43/h11-12,15-16,26-29,35,37-38H,8-10,13-14,17-25H2,1-7H3.

What are the key properties of 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 656.95 g/mol, XLogP of 9.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 118026456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).