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

C46H62N4O7Si — CID 58726638

About (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]methyl]-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]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726638) has the molecular formula C46H62N4O7Si and a molecular weight of 811.11 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]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)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726638
• Molecular Formula: C46H62N4O7Si
• Molecular Weight: 811.11 g/mol
• Exact Mass: 810.44
• IUPAC Name: (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]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)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(CO)cc2)NC1=O
• InChI: InChI=1S/C46H62N4O7Si/c1-7-46(6)44(56)48-38(30-33-25-27-34(31-51)28-26-33)43(55)50-29-17-23-39(50)42(54)47-37(41(53)49-46)22-15-10-16-24-40(52)32(2)57-58(45(3,4)5,35-18-11-8-12-19-35)36-20-13-9-14-21-36/h8-9,11-14,18-21,25-28,32,37-39,51H,7,10,15-17,22-24,29-31H2,1-6H3,(H,47,54)(H,48,56)(H,49,53)/t32-,37+,38+,39-,46+/m1/s1
• InChIKey: LZVBOQUCVKICQN-MHYYCVEJSA-N
• XLogP: 4.47
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	811.11
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]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)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726638) is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]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)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]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)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]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)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(CO)cc2)NC1=O.

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

The InChIKey is LZVBOQUCVKICQN-MHYYCVEJSA-N. The full InChI is InChI=1S/C46H62N4O7Si/c1-7-46(6)44(56)48-38(30-33-25-27-34(31-51)28-26-33)43(55)50-29-17-23-39(50)42(54)47-37(41(53)49-46)22-15-10-16-24-40(52)32(2)57-58(45(3,4)5,35-18-11-8-12-19-35)36-20-13-9-14-21-36/h8-9,11-14,18-21,25-28,32,37-39,51H,7,10,15-17,22-24,29-31H2,1-6H3,(H,47,54)(H,48,56)(H,49,53)/t32-,37+,38+,39-,46+/m1/s1.

What are the key properties of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]methyl]-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]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 811.11 g/mol, XLogP of 4.47, 15 rotatable bonds, 4 hydrogen bond donors, and 7 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]-6-ethyl-3-[[4-(hydroxymethyl)phenyl]methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).