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

C48H62N4O6Si — CID 91235858

About (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)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-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 91235858) has the molecular formula C48H62N4O6Si and a molecular weight of 819.13 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 91235858
• Molecular Formula: C48H62N4O6Si
• Molecular Weight: 819.13 g/mol
• Exact Mass: 818.44
• IUPAC Name: (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: C=C(C)c1ccc(C[C@@H]2NC(=O)[C@](C)(CC)NC(=O)[C@H](CCC=CCC(=O)[C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1
• InChI: InChI=1S/C48H62N4O6Si/c1-9-48(8)46(57)50-40(32-35-27-29-36(30-28-35)33(2)3)45(56)52-31-19-25-41(52)44(55)49-39(43(54)51-48)24-17-12-18-26-42(53)34(4)58-59(47(5,6)7,37-20-13-10-14-21-37)38-22-15-11-16-23-38/h10-16,18,20-23,27-30,34,39-41H,2,9,17,19,24-26,31-32H2,1,3-8H3,(H,49,55)(H,50,57)(H,51,54)/t34-,39+,40+,41-,48+/m1/s1
• InChIKey: DAYUACLNNFMRPA-JEWLKKIISA-N
• XLogP: 5.78
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.13
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 91235858) is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C=C(C)c1ccc(C[C@@H]2NC(=O)[C@](C)(CC)NC(=O)[C@H](CCC=CCC(=O)[C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1.

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

The InChIKey is DAYUACLNNFMRPA-JEWLKKIISA-N. The full InChI is InChI=1S/C48H62N4O6Si/c1-9-48(8)46(57)50-40(32-35-27-29-36(30-28-35)33(2)3)45(56)52-31-19-25-41(52)44(55)49-39(43(54)51-48)24-17-12-18-26-42(53)34(4)58-59(47(5,6)7,37-20-13-10-14-21-37)38-22-15-11-16-23-38/h10-16,18,20-23,27-30,34,39-41H,2,9,17,19,24-26,31-32H2,1,3-8H3,(H,49,55)(H,50,57)(H,51,54)/t34-,39+,40+,41-,48+/m1/s1.

What are the key properties of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)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-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 819.13 g/mol, XLogP of 5.78, 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-oxooct-3-enyl]-6-ethyl-6-methyl-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 91235858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).