3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde

C28H38O3 — CID 144634886

About 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde

3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (PubChem CID 144634886) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
• PubChem CID: 144634886
• Molecular Formula: C28H38O3
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.28
• IUPAC Name: 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
• SMILES: COc1ccc(COC2CCC3(C)C(=CCC4C3CCC3(C)C(C=O)CCC43)C2)cc1
• InChI: InChI=1S/C28H38O3/c1-27-14-12-23(31-18-19-4-8-22(30-3)9-5-19)16-20(27)6-10-24-25-11-7-21(17-29)28(25,2)15-13-26(24)27/h4-6,8-9,17,21,23-26H,7,10-16,18H2,1-3H3
• InChIKey: FFVYVRMRDAESHP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?

The IUPAC name of 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (CID 144634886) is 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde.

What is the SMILES notation for 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?

The canonical SMILES for 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is COc1ccc(COC2CCC3(C)C(=CCC4C3CCC3(C)C(C=O)CCC43)C2)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?

The InChIKey is FFVYVRMRDAESHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-27-14-12-23(31-18-19-4-8-22(30-3)9-5-19)16-20(27)6-10-24-25-11-7-21(17-29)28(25,2)15-13-26(24)27/h4-6,8-9,17,21,23-26H,7,10-16,18H2,1-3H3.

What are the key properties of 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?

3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde has a molecular weight of 422.61 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is sourced from PubChem (CID 144634886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).