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

C49H60N4O6Si — CID 91519723

About (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 91519723) has the molecular formula C49H60N4O6Si and a molecular weight of 829.13 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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 91519723
• Molecular Formula: C49H60N4O6Si
• Molecular Weight: 829.13 g/mol
• Exact Mass: 828.43
• IUPAC Name: (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCC=CCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C49H60N4O6Si/c1-7-49(6)47(58)51-41(33-35-29-30-36-20-17-18-21-37(36)32-35)46(57)53-31-19-27-42(53)45(56)50-40(44(55)52-49)26-15-10-16-28-43(54)34(2)59-60(48(3,4)5,38-22-11-8-12-23-38)39-24-13-9-14-25-39/h8-14,16-18,20-25,29-30,32,34,40-42H,7,15,19,26-28,31,33H2,1-6H3,(H,50,56)(H,51,58)(H,52,55)/t34-,40+,41+,42-,49+/m1/s1
• InChIKey: MIHIMDKFYUKNGC-PZUYRVTGSA-N
• XLogP: 5.90
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.13
LogP ≤ 5	5.90
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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 91519723) is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-(naphthalen-2-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-3-enyl]-6-ethyl-6-methyl-3-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCC=CCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

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-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is MIHIMDKFYUKNGC-PZUYRVTGSA-N. The full InChI is InChI=1S/C49H60N4O6Si/c1-7-49(6)47(58)51-41(33-35-29-30-36-20-17-18-21-37(36)32-35)46(57)53-31-19-27-42(53)45(56)50-40(44(55)52-49)26-15-10-16-28-43(54)34(2)59-60(48(3,4)5,38-22-11-8-12-23-38)39-24-13-9-14-25-39/h8-14,16-18,20-25,29-30,32,34,40-42H,7,15,19,26-28,31,33H2,1-6H3,(H,50,56)(H,51,58)(H,52,55)/t34-,40+,41+,42-,49+/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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 829.13 g/mol, XLogP of 5.90, 13 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-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 91519723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).