ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate

C24H30N4O3S — CID 51551208

IUPACethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
SMILESCCOC(=O)Cn1nc(SCC(C)C)n2c(=O)c3c(nc12)-c1ccccc1C[C@@]3(C)CC
InChIInChI=1S/C24H30N4O3S/c1-6-24(5)12-16-10-8-9-11-17(16)20-19(24)21(30)28-22(25-20)27(13-18(29)31-7-2)26-23(28)32-14-15(3)4/h8-11,15H,6-7,12-14H2,1-5H3/t24-/m1/s1
InChIKeyUNTIBYLCAIXHAC-XMMPIXPASA-N
MW454.60 g/mol
LogP4.09
Rot. Bonds7

About ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate

ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate (PubChem CID 51551208) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
PubChem CID51551208
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Nameethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
SMILESCCOC(=O)Cn1nc(SCC(C)C)n2c(=O)c3c(nc12)-c1ccccc1C[C@@]3(C)CC
InChIInChI=1S/C24H30N4O3S/c1-6-24(5)12-16-10-8-9-11-17(16)20-19(24)21(30)28-22(25-20)27(13-18(29)31-7-2)26-23(28)32-14-15(3)4/h8-11,15H,6-7,12-14H2,1-5H3/t24-/m1/s1
InChIKeyUNTIBYLCAIXHAC-XMMPIXPASA-N
XLogP4.09
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate?
The IUPAC name of ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate (CID 51551208) is ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate.
What is the SMILES notation for ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate?
The canonical SMILES for ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate is CCOC(=O)Cn1nc(SCC(C)C)n2c(=O)c3c(nc12)-c1ccccc1C[C@@]3(C)CC.
What is the InChIKey of ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate?
The InChIKey is UNTIBYLCAIXHAC-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-6-24(5)12-16-10-8-9-11-17(16)20-19(24)21(30)28-22(25-20)27(13-18(29)31-7-2)26-23(28)32-14-15(3)4/h8-11,15H,6-7,12-14H2,1-5H3/t24-/m1/s1.
What are the key properties of ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate?
ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate has a molecular weight of 454.60 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate is sourced from PubChem (CID 51551208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).