(6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C36H58N4O6Si — CID 71588638

IUPAC(6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)NC(=O)[C@H]2C[C@H](C)CN2C(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C36H58N4O6Si/c1-10-36(7)34(45)38-28(22-26-17-13-11-14-18-26)33(44)40-23-24(2)21-29(40)32(43)37-27(31(42)39-36)19-15-12-16-20-30(41)25(3)46-47(8,9)35(4,5)6/h11,13-14,17-18,24-25,27-29H,10,12,15-16,19-23H2,1-9H3,(H,37,43)(H,38,45)(H,39,42)/t24-,25-,27-,28?,29+,36+/m0/s1
InChIKeyMKYGGFOVBPJFPB-RRTGTZKVSA-N
MW670.97 g/mol
LogP4.66
Rot. Bonds12

About (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 71588638) has the molecular formula C36H58N4O6Si and a molecular weight of 670.97 g/mol. Its IUPAC name is (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID71588638
Molecular FormulaC36H58N4O6Si
Molecular Weight670.97 g/mol
Exact Mass670.41
IUPAC Name(6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)NC(=O)[C@H]2C[C@H](C)CN2C(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C36H58N4O6Si/c1-10-36(7)34(45)38-28(22-26-17-13-11-14-18-26)33(44)40-23-24(2)21-29(40)32(43)37-27(31(42)39-36)19-15-12-16-20-30(41)25(3)46-47(8,9)35(4,5)6/h11,13-14,17-18,24-25,27-29H,10,12,15-16,19-23H2,1-9H3,(H,37,43)(H,38,45)(H,39,42)/t24-,25-,27-,28?,29+,36+/m0/s1
InChIKeyMKYGGFOVBPJFPB-RRTGTZKVSA-N
XLogP4.66
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.97
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 71588638) is (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-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](C)(C)C(C)(C)C)NC(=O)[C@H]2C[C@H](C)CN2C(=O)C(Cc2ccccc2)NC1=O.
What is the InChIKey of (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is MKYGGFOVBPJFPB-RRTGTZKVSA-N. The full InChI is InChI=1S/C36H58N4O6Si/c1-10-36(7)34(45)38-28(22-26-17-13-11-14-18-26)33(44)40-23-24(2)21-29(40)32(43)37-27(31(42)39-36)19-15-12-16-20-30(41)25(3)46-47(8,9)35(4,5)6/h11,13-14,17-18,24-25,27-29H,10,12,15-16,19-23H2,1-9H3,(H,37,43)(H,38,45)(H,39,42)/t24-,25-,27-,28?,29+,36+/m0/s1.
What are the key properties of (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 670.97 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12R,14S)-3-benzyl-9-[(7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 71588638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).