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

C45H58F2N4O6Si — CID 58726319

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

(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726319) has the molecular formula C45H58F2N4O6Si and a molecular weight of 817.06 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726319
• Molecular Formula: C45H58F2N4O6Si
• Molecular Weight: 817.06 g/mol
• Exact Mass: 816.41
• IUPAC Name: (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-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(F)c(F)c2)NC1=O
• InChI: InChI=1S/C45H58F2N4O6Si/c1-7-45(6)43(56)49-37(29-31-25-26-34(46)35(47)28-31)42(55)51-27-17-23-38(51)41(54)48-36(40(53)50-45)22-15-10-16-24-39(52)30(2)57-58(44(3,4)5,32-18-11-8-12-19-32)33-20-13-9-14-21-33/h8-9,11-14,18-21,25-26,28,30,36-38H,7,10,15-17,22-24,27,29H2,1-6H3,(H,48,54)(H,49,56)(H,50,53)/t30-,36+,37+,38-,45+/m1/s1
• InChIKey: LMKZPMTUMUUENQ-UPFUBBKTSA-N
• XLogP: 5.25
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.06
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726319) is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-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(F)c(F)c2)NC1=O.

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

The InChIKey is LMKZPMTUMUUENQ-UPFUBBKTSA-N. The full InChI is InChI=1S/C45H58F2N4O6Si/c1-7-45(6)43(56)49-37(29-31-25-26-34(46)35(47)28-31)42(55)51-27-17-23-38(51)41(54)48-36(40(53)50-45)22-15-10-16-24-39(52)30(2)57-58(44(3,4)5,32-18-11-8-12-19-32)33-20-13-9-14-21-33/h8-9,11-14,18-21,25-26,28,30,36-38H,7,10,15-17,22-24,27,29H2,1-6H3,(H,48,54)(H,49,56)(H,50,53)/t30-,36+,37+,38-,45+/m1/s1.

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

(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 817.06 g/mol, XLogP of 5.25, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-3-[(3,4-difluorophenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).