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

C50H68N4O6Si — CID 58726000

IUPAC(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C50H68N4O6Si/c1-5-45(60-61(50(2,3)4,38-26-15-8-16-27-38)39-28-17-9-18-29-39)44(55)32-20-10-19-30-40-46(56)52-41(34-36-22-11-6-12-23-36)47(57)53-42(35-37-24-13-7-14-25-37)49(59)54-33-21-31-43(54)48(58)51-40/h7-9,13-18,24-29,36,40-43,45H,5-6,10-12,19-23,30-35H2,1-4H3,(H,51,58)(H,52,56)(H,53,57)/t40-,41+,42-,43+,45+/m0/s1
InChIKeyWVPJXXMXLOYIKD-ZSVZCLGESA-N
MW849.20 g/mol
LogP6.53
Rot. Bonds16

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

(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726000) has the molecular formula C50H68N4O6Si and a molecular weight of 849.20 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID58726000
Molecular FormulaC50H68N4O6Si
Molecular Weight849.20 g/mol
Exact Mass848.49
IUPAC Name(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C50H68N4O6Si/c1-5-45(60-61(50(2,3)4,38-26-15-8-16-27-38)39-28-17-9-18-29-39)44(55)32-20-10-19-30-40-46(56)52-41(34-36-22-11-6-12-23-36)47(57)53-42(35-37-24-13-7-14-25-37)49(59)54-33-21-31-43(54)48(58)51-40/h7-9,13-18,24-29,36,40-43,45H,5-6,10-12,19-23,30-35H2,1-4H3,(H,51,58)(H,52,56)(H,53,57)/t40-,41+,42-,43+,45+/m0/s1
InChIKeyWVPJXXMXLOYIKD-ZSVZCLGESA-N
XLogP6.53
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.20
LogP ≤ 56.53
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 (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

Trapoxin B
CID 395803
AS1387392
CID 44563351
(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563393
FR235222
CID 11731378
CID 10209646
CID 10209646
(3S,9S,12R)-3-Benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 10392191
(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563392
(3S,9S,12S)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 12165016
cyclo[Sar-Phe-N(Me)Phe-Ile-Leu-D-Phe-Pro]
CID 44445337
(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone
CID 44563394
(3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563451
(3S,6S,9S,12S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563455

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726000) is (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NC1=O.
What is the InChIKey of (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is WVPJXXMXLOYIKD-ZSVZCLGESA-N. The full InChI is InChI=1S/C50H68N4O6Si/c1-5-45(60-61(50(2,3)4,38-26-15-8-16-27-38)39-28-17-9-18-29-39)44(55)32-20-10-19-30-40-46(56)52-41(34-36-22-11-6-12-23-36)47(57)53-42(35-37-24-13-7-14-25-37)49(59)54-33-21-31-43(54)48(58)51-40/h7-9,13-18,24-29,36,40-43,45H,5-6,10-12,19-23,30-35H2,1-4H3,(H,51,58)(H,52,56)(H,53,57)/t40-,41+,42-,43+,45+/m0/s1.
What are the key properties of (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 849.20 g/mol, XLogP of 6.53, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-(cyclohexylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).