(3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C50H63N5O6Si — CID 90811502

About (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 90811502) has the molecular formula C50H63N5O6Si and a molecular weight of 858.17 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 90811502
• Molecular Formula: C50H63N5O6Si
• Molecular Weight: 858.17 g/mol
• Exact Mass: 857.45
• IUPAC Name: (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccn3)cc2)NC1=O
• InChI: InChI=1S/C50H63N5O6Si/c1-7-50(6)48(60)53-42(34-36-28-30-37(31-29-36)40-24-17-18-32-51-40)47(59)55-33-19-26-43(55)46(58)52-41(45(57)54-50)25-15-10-16-27-44(56)35(2)61-62(49(3,4)5,38-20-11-8-12-21-38)39-22-13-9-14-23-39/h8-9,11-14,17-18,20-24,28-32,35,41-43H,7,10,15-16,19,25-27,33-34H2,1-6H3,(H,52,58)(H,53,60)(H,54,57)/t35-,41-,42-,43+,50-/m0/s1
• InChIKey: BZGSJHIPKKQZKN-WJMSPCPRSA-N
• XLogP: 6.03
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.17
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 90811502) is (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccn3)cc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is BZGSJHIPKKQZKN-WJMSPCPRSA-N. The full InChI is InChI=1S/C50H63N5O6Si/c1-7-50(6)48(60)53-42(34-36-28-30-37(31-29-36)40-24-17-18-32-51-40)47(59)55-33-19-26-43(55)46(58)52-41(45(57)54-50)25-15-10-16-27-44(56)35(2)61-62(49(3,4)5,38-20-11-8-12-21-38)39-22-13-9-14-23-39/h8-9,11-14,17-18,20-24,28-32,35,41-43H,7,10,15-16,19,25-27,33-34H2,1-6H3,(H,52,58)(H,53,60)(H,54,57)/t35-,41-,42-,43+,50-/m0/s1.

What are the key properties of (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 858.17 g/mol, XLogP of 6.03, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 90811502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).