(1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone

C41H40N2O6 — CID 139091270

IUPAC(1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
SMILESCC(C)(C)c1cc2c3c4c5cc(C(C)(C)C)cc6c7c(c(c1)c2c65)[C@@H]1O[C@H]7[C@@H]2C(=O)N(CCCCCN5C(=O)[C@@H]6[C@H](C5=O)[C@H]4O[C@H]36)C(=O)[C@@H]21
InChIInChI=1S/C41H40N2O6/c1-40(2,3)16-12-18-22-19(13-16)25-27-21-15-17(41(4,5)6)14-20(23(21)22)26-24(18)32-28-30(34(26)48-32)38(46)42(36(28)44)10-8-7-9-11-43-37(45)29-31(39(43)47)35(27)49-33(25)29/h12-15,28-35H,7-11H2,1-6H3/t28-,29+,30+,31-,32-,33+,34+,35-
InChIKeyIVZSOOXZVNBTCA-UEAGNQFCSA-N
MW656.78 g/mol
LogP6.82
Rot. Bonds

About (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone

(1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone (PubChem CID 139091270) has the molecular formula C41H40N2O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone.

Molecular Properties

Compound Name(1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
PubChem CID139091270
Molecular FormulaC41H40N2O6
Molecular Weight656.78 g/mol
Exact Mass656.29
IUPAC Name(1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
SMILESCC(C)(C)c1cc2c3c4c5cc(C(C)(C)C)cc6c7c(c(c1)c2c65)[C@@H]1O[C@H]7[C@@H]2C(=O)N(CCCCCN5C(=O)[C@@H]6[C@H](C5=O)[C@H]4O[C@H]36)C(=O)[C@@H]21
InChIInChI=1S/C41H40N2O6/c1-40(2,3)16-12-18-22-19(13-16)25-27-21-15-17(41(4,5)6)14-20(23(21)22)26-24(18)32-28-30(34(26)48-32)38(46)42(36(28)44)10-8-7-9-11-43-37(45)29-31(39(43)47)35(27)49-33(25)29/h12-15,28-35H,7-11H2,1-6H3/t28-,29+,30+,31-,32-,33+,34+,35-
InChIKeyIVZSOOXZVNBTCA-UEAGNQFCSA-N
XLogP6.82
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone?
The IUPAC name of (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone (CID 139091270) is (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone.
What is the SMILES notation for (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone?
The canonical SMILES for (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone is CC(C)(C)c1cc2c3c4c5cc(C(C)(C)C)cc6c7c(c(c1)c2c65)[C@@H]1O[C@H]7[C@@H]2C(=O)N(CCCCCN5C(=O)[C@@H]6[C@H](C5=O)[C@H]4O[C@H]36)C(=O)[C@@H]21.
What is the InChIKey of (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone?
The InChIKey is IVZSOOXZVNBTCA-UEAGNQFCSA-N. The full InChI is InChI=1S/C41H40N2O6/c1-40(2,3)16-12-18-22-19(13-16)25-27-21-15-17(41(4,5)6)14-20(23(21)22)26-24(18)32-28-30(34(26)48-32)38(46)42(36(28)44)10-8-7-9-11-43-37(45)29-31(39(43)47)35(27)49-33(25)29/h12-15,28-35H,7-11H2,1-6H3/t28-,29+,30+,31-,32-,33+,34+,35-.
What are the key properties of (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone?
(1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone has a molecular weight of 656.78 g/mol, XLogP of 6.82, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone is sourced from PubChem (CID 139091270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).