3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

C32H54O — CID 59042363

About 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (PubChem CID 59042363) has the molecular formula C32H54O and a molecular weight of 454.78 g/mol. Its IUPAC name is 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene.

Molecular Properties

• Compound Name: 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
• PubChem CID: 59042363
• Molecular Formula: C32H54O
• Molecular Weight: 454.78 g/mol
• Exact Mass: 454.42
• IUPAC Name: 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
• SMILES: C=C(C)C1CCC2(CCOC)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C32H54O/c1-22(2)23-12-17-32(20-21-33-8)19-18-30(6)24(27(23)32)10-11-26-29(5)15-9-14-28(3,4)25(29)13-16-31(26,30)7/h23-27H,1,9-21H2,2-8H3
• InChIKey: KDSNLWJCQJMEKG-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.78
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene?

The IUPAC name of 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (CID 59042363) is 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene.

What is the SMILES notation for 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene?

The canonical SMILES for 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene is C=C(C)C1CCC2(CCOC)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C12.

What is the InChIKey of 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene?

The InChIKey is KDSNLWJCQJMEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O/c1-22(2)23-12-17-32(20-21-33-8)19-18-30(6)24(27(23)32)10-11-26-29(5)15-9-14-28(3,4)25(29)13-16-31(26,30)7/h23-27H,1,9-21H2,2-8H3.

What are the key properties of 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene?

3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene has a molecular weight of 454.78 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 59042363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).