tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate

C45H55N3O8S — CID 173471064

IUPACtert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate
SMILESCCC/C=C/[C@H]1CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(O)CC(=O)O1
InChIInChI=1S/C45H55N3O8S/c1-5-6-10-23-34-28-38(50)46-35(24-25-39(51)56-43(2,3)4)41(53)47-36(42(54)48-44(26-27-44)37(49)29-40(52)55-34)30-57-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33/h7-23,34-37,49H,5-6,24-30H2,1-4H3,(H,46,50)(H,47,53)(H,48,54)/b23-10+/t34-,35+,36+,37?/m0/s1
InChIKeyMHVXBHPSDQLCTH-UTOKSPKMSA-N
MW798.02 g/mol
LogP5.87
Rot. Bonds12

About tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate

tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate (PubChem CID 173471064) has the molecular formula C45H55N3O8S and a molecular weight of 798.02 g/mol. Its IUPAC name is tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate
PubChem CID173471064
Molecular FormulaC45H55N3O8S
Molecular Weight798.02 g/mol
Exact Mass797.37
IUPAC Nametert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate
SMILESCCC/C=C/[C@H]1CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(O)CC(=O)O1
InChIInChI=1S/C45H55N3O8S/c1-5-6-10-23-34-28-38(50)46-35(24-25-39(51)56-43(2,3)4)41(53)47-36(42(54)48-44(26-27-44)37(49)29-40(52)55-34)30-57-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33/h7-23,34-37,49H,5-6,24-30H2,1-4H3,(H,46,50)(H,47,53)(H,48,54)/b23-10+/t34-,35+,36+,37?/m0/s1
InChIKeyMHVXBHPSDQLCTH-UTOKSPKMSA-N
XLogP5.87
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.02
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate?
The IUPAC name of tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate (CID 173471064) is tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate is CCC/C=C/[C@H]1CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(O)CC(=O)O1.
What is the InChIKey of tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate?
The InChIKey is MHVXBHPSDQLCTH-UTOKSPKMSA-N. The full InChI is InChI=1S/C45H55N3O8S/c1-5-6-10-23-34-28-38(50)46-35(24-25-39(51)56-43(2,3)4)41(53)47-36(42(54)48-44(26-27-44)37(49)29-40(52)55-34)30-57-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33/h7-23,34-37,49H,5-6,24-30H2,1-4H3,(H,46,50)(H,47,53)(H,48,54)/b23-10+/t34-,35+,36+,37?/m0/s1.
What are the key properties of tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate?
tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate has a molecular weight of 798.02 g/mol, XLogP of 5.87, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate is sourced from PubChem (CID 173471064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).