33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione

C50H50N2O6 — CID 102508999

IUPAC33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione
SMILESC=C1COc2cc3ccccc3cc2C(=O)Nc2cc(C(C)(C)C)cc(c2O)CC(=C)Cc2cc(C(C)(C)C)cc(c2O)NC(=O)c2cc3ccccc3cc2OC1
InChIInChI=1S/C50H50N2O6/c1-29-17-35-19-37(49(3,4)5)25-41(45(35)53)51-47(55)39-21-31-13-9-11-15-33(31)23-43(39)57-27-30(2)28-58-44-24-34-16-12-10-14-32(34)22-40(44)48(56)52-42-26-38(50(6,7)8)20-36(18-29)46(42)54/h9-16,19-26,53-54H,1-2,17-18,27-28H2,3-8H3,(H,51,55)(H,52,56)
InChIKeyPNPPTIVXXDLYNW-UHFFFAOYSA-N
MW774.96 g/mol
LogP11.17
Rot. Bonds

About 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione

33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione (PubChem CID 102508999) has the molecular formula C50H50N2O6 and a molecular weight of 774.96 g/mol. Its IUPAC name is 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione.

Molecular Properties

Compound Name33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione
PubChem CID102508999
Molecular FormulaC50H50N2O6
Molecular Weight774.96 g/mol
Exact Mass774.37
IUPAC Name33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione
SMILESC=C1COc2cc3ccccc3cc2C(=O)Nc2cc(C(C)(C)C)cc(c2O)CC(=C)Cc2cc(C(C)(C)C)cc(c2O)NC(=O)c2cc3ccccc3cc2OC1
InChIInChI=1S/C50H50N2O6/c1-29-17-35-19-37(49(3,4)5)25-41(45(35)53)51-47(55)39-21-31-13-9-11-15-33(31)23-43(39)57-27-30(2)28-58-44-24-34-16-12-10-14-32(34)22-40(44)48(56)52-42-26-38(50(6,7)8)20-36(18-29)46(42)54/h9-16,19-26,53-54H,1-2,17-18,27-28H2,3-8H3,(H,51,55)(H,52,56)
InChIKeyPNPPTIVXXDLYNW-UHFFFAOYSA-N
XLogP11.17
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.96
LogP ≤ 511.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione?
The IUPAC name of 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione (CID 102508999) is 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione.
What is the SMILES notation for 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione?
The canonical SMILES for 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione is C=C1COc2cc3ccccc3cc2C(=O)Nc2cc(C(C)(C)C)cc(c2O)CC(=C)Cc2cc(C(C)(C)C)cc(c2O)NC(=O)c2cc3ccccc3cc2OC1.
What is the InChIKey of 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione?
The InChIKey is PNPPTIVXXDLYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N2O6/c1-29-17-35-19-37(49(3,4)5)25-41(45(35)53)51-47(55)39-21-31-13-9-11-15-33(31)23-43(39)57-27-30(2)28-58-44-24-34-16-12-10-14-32(34)22-40(44)48(56)52-42-26-38(50(6,7)8)20-36(18-29)46(42)54/h9-16,19-26,53-54H,1-2,17-18,27-28H2,3-8H3,(H,51,55)(H,52,56).
What are the key properties of 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione?
33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione has a molecular weight of 774.96 g/mol, XLogP of 11.17, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 33,41-ditert-butyl-43,44-dihydroxy-16,37-dimethylidene-14,18-dioxa-2,30-diazaheptacyclo[37.3.1.131,35.04,13.06,11.019,28.021,26]tetratetraconta-1(42),4,6,8,10,12,19,21,23,25,27,31,33,35(44),39(43),40-hexadecaene-3,29-dione is sourced from PubChem (CID 102508999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).