tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate

C38H43ClN6O6 — CID 174304061

IUPACtert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate
SMILESC[C@@H]1CN2CC[C@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C1)c1nc(nc3c1oc1ccccc13)CCOCCCC2=O
InChIInChI=1S/C38H43ClN6O6/c1-22-20-43-15-13-27(22)45-28-12-11-23(39)18-26(28)40-37(45)49-24-19-29(36(47)51-38(2,3)4)44(21-24)35-34-33(25-8-5-6-9-30(25)50-34)41-31(42-35)14-17-48-16-7-10-32(43)46/h5-6,8-9,11-12,18,22,24,27,29H,7,10,13-17,19-21H2,1-4H3/t22-,24+,27-,29+/m1/s1
InChIKeyMWSXMLZIOJZXIC-QFZKTCKYSA-N
MW715.25 g/mol
LogP6.51
Rot. Bonds1

About tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate

tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate (PubChem CID 174304061) has the molecular formula C38H43ClN6O6 and a molecular weight of 715.25 g/mol. Its IUPAC name is tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate
PubChem CID174304061
Molecular FormulaC38H43ClN6O6
Molecular Weight715.25 g/mol
Exact Mass714.29
IUPAC Nametert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate
SMILESC[C@@H]1CN2CC[C@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C1)c1nc(nc3c1oc1ccccc13)CCOCCCC2=O
InChIInChI=1S/C38H43ClN6O6/c1-22-20-43-15-13-27(22)45-28-12-11-23(39)18-26(28)40-37(45)49-24-19-29(36(47)51-38(2,3)4)44(21-24)35-34-33(25-8-5-6-9-30(25)50-34)41-31(42-35)14-17-48-16-7-10-32(43)46/h5-6,8-9,11-12,18,22,24,27,29H,7,10,13-17,19-21H2,1-4H3/t22-,24+,27-,29+/m1/s1
InChIKeyMWSXMLZIOJZXIC-QFZKTCKYSA-N
XLogP6.51
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.25
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate?
The IUPAC name of tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate (CID 174304061) is tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate.
What is the SMILES notation for tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate?
The canonical SMILES for tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate is C[C@@H]1CN2CC[C@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C1)c1nc(nc3c1oc1ccccc13)CCOCCCC2=O.
What is the InChIKey of tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate?
The InChIKey is MWSXMLZIOJZXIC-QFZKTCKYSA-N. The full InChI is InChI=1S/C38H43ClN6O6/c1-22-20-43-15-13-27(22)45-28-12-11-23(39)18-26(28)40-37(45)49-24-19-29(36(47)51-38(2,3)4)44(21-24)35-34-33(25-8-5-6-9-30(25)50-34)41-31(42-35)14-17-48-16-7-10-32(43)46/h5-6,8-9,11-12,18,22,24,27,29H,7,10,13-17,19-21H2,1-4H3/t22-,24+,27-,29+/m1/s1.
What are the key properties of tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate?
tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate has a molecular weight of 715.25 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate is sourced from PubChem (CID 174304061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).