(3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C29H43FN4O6 — CID 58726660

About (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726660) has the molecular formula C29H43FN4O6 and a molecular weight of 562.68 g/mol. Its IUPAC name is (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726660
• Molecular Formula: C29H43FN4O6
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.32
• IUPAC Name: (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-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)CF)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
• InChI: InChI=1S/C29H43FN4O6/c1-4-29(2)28(39)32-23(17-19-12-14-21(40-3)15-13-19)27(38)34-16-8-11-24(34)26(37)31-22(25(36)33-29)10-7-5-6-9-20(35)18-30/h12-15,20,22-24,35H,4-11,16-18H2,1-3H3,(H,31,37)(H,32,39)(H,33,36)/t20?,22-,23-,24+,29-/m0/s1
• InChIKey: UUPYKUDFBLIWCE-NNSLPQKCSA-N
• XLogP: 1.78
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726660) is (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-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)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-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)CF)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is UUPYKUDFBLIWCE-NNSLPQKCSA-N. The full InChI is InChI=1S/C29H43FN4O6/c1-4-29(2)28(39)32-23(17-19-12-14-21(40-3)15-13-19)27(38)34-16-8-11-24(34)26(37)31-22(25(36)33-29)10-7-5-6-9-20(35)18-30/h12-15,20,22-24,35H,4-11,16-18H2,1-3H3,(H,31,37)(H,32,39)(H,33,36)/t20?,22-,23-,24+,29-/m0/s1.

What are the key properties of (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 562.68 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-hydroxyheptyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).