methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate

C37H62N2O5Si — CID 134864261

About methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate

methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate (PubChem CID 134864261) has the molecular formula C37H62N2O5Si and a molecular weight of 643.00 g/mol. Its IUPAC name is methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate.

Molecular Properties

• Compound Name: methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate
• PubChem CID: 134864261
• Molecular Formula: C37H62N2O5Si
• Molecular Weight: 643.00 g/mol
• Exact Mass: 642.44
• IUPAC Name: methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate
• SMILES: COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)[C@@H](C)C(C)CCCC1CC1C[C@H](O)c1ccc2c(c1)nc(C)n2C
• InChI: InChI=1S/C37H62N2O5Si/c1-23(15-14-16-27-19-29(27)21-32(40)28-17-18-31-30(20-28)38-26(4)39(31)10)24(2)25(3)35(42)37(8,9)33(22-34(41)43-11)44-45(12,13)36(5,6)7/h17-18,20,23-25,27,29,32-33,40H,14-16,19,21-22H2,1-13H3/t23?,24-,25?,27?,29?,32-,33-/m0/s1
• InChIKey: KPZWTDRSFWKVIT-FTXAEMKWSA-N
• XLogP: 8.57
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.00
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate?

The IUPAC name of methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate (CID 134864261) is methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate.

What is the SMILES notation for methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate?

The canonical SMILES for methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate is COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)[C@@H](C)C(C)CCCC1CC1C[C@H](O)c1ccc2c(c1)nc(C)n2C.

What is the InChIKey of methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate?

The InChIKey is KPZWTDRSFWKVIT-FTXAEMKWSA-N. The full InChI is InChI=1S/C37H62N2O5Si/c1-23(15-14-16-27-19-29(27)21-32(40)28-17-18-31-30(20-28)38-26(4)39(31)10)24(2)25(3)35(42)37(8,9)33(22-34(41)43-11)44-45(12,13)36(5,6)7/h17-18,20,23-25,27,29,32-33,40H,14-16,19,21-22H2,1-13H3/t23?,24-,25?,27?,29?,32-,33-/m0/s1.

What are the key properties of methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate?

methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate has a molecular weight of 643.00 g/mol, XLogP of 8.57, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[2-[(2S)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,7,8-pentamethyl-5-oxoundecanoate is sourced from PubChem (CID 134864261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).