3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal

C43H51BrO3Si — CID 90968765

About 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal

3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal (PubChem CID 90968765) has the molecular formula C43H51BrO3Si and a molecular weight of 723.87 g/mol. Its IUPAC name is 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal.

Molecular Properties

• Compound Name: 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal
• PubChem CID: 90968765
• Molecular Formula: C43H51BrO3Si
• Molecular Weight: 723.87 g/mol
• Exact Mass: 722.28
• IUPAC Name: 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal
• SMILES: CC1[C@H]([C@H](OCCC=O)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2CCc3cc(Br)ccc3[C@H]2[C@@H]1C
• InChI: InChI=1S/C43H51BrO3Si/c1-30-31(2)41(42(46-27-15-26-45)32-16-9-6-10-17-32)39(38-24-22-33-28-34(44)23-25-37(33)40(30)38)29-47-48(43(3,4)5,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-14,16-21,23,25-26,28,30-31,38-42H,15,22,24,27,29H2,1-5H3/t30-,31?,38+,39+,40-,41+,42-/m1/s1
• InChIKey: NKZYISRATBABKN-GGDYCNQSSA-N
• XLogP: 9.54
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.87
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal?

The IUPAC name of 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal (CID 90968765) is 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal.

What is the SMILES notation for 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal?

The canonical SMILES for 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal is CC1[C@H]([C@H](OCCC=O)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2CCc3cc(Br)ccc3[C@H]2[C@@H]1C.

What is the InChIKey of 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal?

The InChIKey is NKZYISRATBABKN-GGDYCNQSSA-N. The full InChI is InChI=1S/C43H51BrO3Si/c1-30-31(2)41(42(46-27-15-26-45)32-16-9-6-10-17-32)39(38-24-22-33-28-34(44)23-25-37(33)40(30)38)29-47-48(43(3,4)5,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-14,16-21,23,25-26,28,30-31,38-42H,15,22,24,27,29H2,1-5H3/t30-,31?,38+,39+,40-,41+,42-/m1/s1.

What are the key properties of 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal?

3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal has a molecular weight of 723.87 g/mol, XLogP of 9.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethoxy]propanal is sourced from PubChem (CID 90968765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).