[tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C44H65BrO4Si — CID 90314548

About [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

[tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 90314548) has the molecular formula C44H65BrO4Si and a molecular weight of 765.99 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 90314548
• Molecular Formula: C44H65BrO4Si
• Molecular Weight: 765.99 g/mol
• Exact Mass: 764.38
• IUPAC Name: [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(CBr)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H65BrO4Si/c1-28(27-45)31-19-24-44(38(47)49-50(11,12)39(2,3)4)26-25-42(8)33(36(31)44)17-18-35-41(7)22-20-32(29-13-15-30(16-14-29)37(46)48-10)40(5,6)34(41)21-23-43(35,42)9/h13-16,20,31,33-36H,1,17-19,21-27H2,2-12H3
• InChIKey: WRDMSKWQZOACAG-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.99
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 90314548) is [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(CBr)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is WRDMSKWQZOACAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65BrO4Si/c1-28(27-45)31-19-24-44(38(47)49-50(11,12)39(2,3)4)26-25-42(8)33(36(31)44)17-18-35-41(7)22-20-32(29-13-15-30(16-14-29)37(46)48-10)40(5,6)34(41)21-23-43(35,42)9/h13-16,20,31,33-36H,1,17-19,21-27H2,2-12H3.

What are the key properties of [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

[tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 765.99 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 90314548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).