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

C44H59N5O6Si — CID 146031960

About (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 146031960) has the molecular formula C44H59N5O6Si and a molecular weight of 782.07 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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 146031960
• Molecular Formula: C44H59N5O6Si
• Molecular Weight: 782.07 g/mol
• Exact Mass: 781.42
• IUPAC Name: (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-(pyridin-4-ylmethyl)-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](Cc2ccncc2)NC1=O
• InChI: InChI=1S/C44H59N5O6Si/c1-7-44(6)42(54)47-36(30-32-25-27-45-28-26-32)41(53)49-29-17-23-37(49)40(52)46-35(39(51)48-44)22-15-10-16-24-38(50)31(2)55-56(43(3,4)5,33-18-11-8-12-19-33)34-20-13-9-14-21-34/h8-9,11-14,18-21,25-28,31,35-37H,7,10,15-17,22-24,29-30H2,1-6H3,(H,46,52)(H,47,54)(H,48,51)/t31-,35-,36-,37+,44-/m0/s1
• InChIKey: YBLOCQAIQPYMAD-RNPLNFOCSA-N
• XLogP: 4.37
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.07
LogP ≤ 5	4.37
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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 146031960) is (3S,6S,9S,12R)-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-3-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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](Cc2ccncc2)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-(pyridin-4-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is YBLOCQAIQPYMAD-RNPLNFOCSA-N. The full InChI is InChI=1S/C44H59N5O6Si/c1-7-44(6)42(54)47-36(30-32-25-27-45-28-26-32)41(53)49-29-17-23-37(49)40(52)46-35(39(51)48-44)22-15-10-16-24-38(50)31(2)55-56(43(3,4)5,33-18-11-8-12-19-33)34-20-13-9-14-21-34/h8-9,11-14,18-21,25-28,31,35-37H,7,10,15-17,22-24,29-30H2,1-6H3,(H,46,52)(H,47,54)(H,48,51)/t31-,35-,36-,37+,44-/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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 782.07 g/mol, XLogP of 4.37, 14 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-(pyridin-4-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146031960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).