tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate

C37H51ClN4O6 — CID 123821513

IUPACtert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate
SMILESCCC1CCC2OC(=O)NC(C(C)(C)C)C(=O)N3CC(Oc4nc5cc(Cl)ccc5nc4C=CCCCC12)C(C)C3C(=O)OC(C)(C)C
InChIInChI=1S/C37H51ClN4O6/c1-9-22-15-18-28-24(22)13-11-10-12-14-26-32(40-27-19-23(38)16-17-25(27)39-26)46-29-20-42(30(21(29)2)34(44)48-37(6,7)8)33(43)31(36(3,4)5)41-35(45)47-28/h12,14,16-17,19,21-22,24,28-31H,9-11,13,15,18,20H2,1-8H3,(H,41,45)
InChIKeySKEXOYJENOXVLI-UHFFFAOYSA-N
MW683.29 g/mol
LogP7.36
Rot. Bonds2

About tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate

tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate (PubChem CID 123821513) has the molecular formula C37H51ClN4O6 and a molecular weight of 683.29 g/mol. Its IUPAC name is tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate.

Molecular Properties

Compound Nametert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate
PubChem CID123821513
Molecular FormulaC37H51ClN4O6
Molecular Weight683.29 g/mol
Exact Mass682.35
IUPAC Nametert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate
SMILESCCC1CCC2OC(=O)NC(C(C)(C)C)C(=O)N3CC(Oc4nc5cc(Cl)ccc5nc4C=CCCCC12)C(C)C3C(=O)OC(C)(C)C
InChIInChI=1S/C37H51ClN4O6/c1-9-22-15-18-28-24(22)13-11-10-12-14-26-32(40-27-19-23(38)16-17-25(27)39-26)46-29-20-42(30(21(29)2)34(44)48-37(6,7)8)33(43)31(36(3,4)5)41-35(45)47-28/h12,14,16-17,19,21-22,24,28-31H,9-11,13,15,18,20H2,1-8H3,(H,41,45)
InChIKeySKEXOYJENOXVLI-UHFFFAOYSA-N
XLogP7.36
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.29
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate?
The IUPAC name of tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate (CID 123821513) is tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate.
What is the SMILES notation for tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate?
The canonical SMILES for tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate is CCC1CCC2OC(=O)NC(C(C)(C)C)C(=O)N3CC(Oc4nc5cc(Cl)ccc5nc4C=CCCCC12)C(C)C3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate?
The InChIKey is SKEXOYJENOXVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51ClN4O6/c1-9-22-15-18-28-24(22)13-11-10-12-14-26-32(40-27-19-23(38)16-17-25(27)39-26)46-29-20-42(30(21(29)2)34(44)48-37(6,7)8)33(43)31(36(3,4)5)41-35(45)47-28/h12,14,16-17,19,21-22,24,28-31H,9-11,13,15,18,20H2,1-8H3,(H,41,45).
What are the key properties of tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate?
tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate has a molecular weight of 683.29 g/mol, XLogP of 7.36, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 26-tert-butyl-7-chloro-19-ethyl-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate is sourced from PubChem (CID 123821513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).