21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione

C54H66N4O6 — CID 11542462

About 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione

21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione (PubChem CID 11542462) has the molecular formula C54H66N4O6 and a molecular weight of 867.14 g/mol. Its IUPAC name is 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione.

Molecular Properties

• Compound Name: 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione
• PubChem CID: 11542462
• Molecular Formula: C54H66N4O6
• Molecular Weight: 867.14 g/mol
• Exact Mass: 866.50
• IUPAC Name: 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCNC(=O)Nc1cccc(c1)NC(=O)NCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)C2
• InChI: InChI=1S/C54H66N4O6/c1-51(2,3)39-20-31-16-35-24-41(53(7,8)9)26-37-18-33-22-40(52(4,5)6)23-34(46(33)60)19-38-27-42(54(10,11)12)25-36(17-32(21-39)45(31)59)48(38)64-30-56-50(62)58-44-15-13-14-43(28-44)57-49(61)55-29-63-47(35)37/h13-15,20-28,59-60H,16-19,29-30H2,1-12H3,(H2,55,57,61)(H2,56,58,62)
• InChIKey: IBLHBOKANBKCCO-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 141.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.14
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione?

The IUPAC name of 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione (CID 11542462) is 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione.

What is the SMILES notation for 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione?

The canonical SMILES for 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCNC(=O)Nc1cccc(c1)NC(=O)NCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)C2.

What is the InChIKey of 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione?

The InChIKey is IBLHBOKANBKCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N4O6/c1-51(2,3)39-20-31-16-35-24-41(53(7,8)9)26-37-18-33-22-40(52(4,5)6)23-34(46(33)60)19-38-27-42(54(10,11)12)25-36(17-32(21-39)45(31)59)48(38)64-30-56-50(62)58-44-15-13-14-43(28-44)57-49(61)55-29-63-47(35)37/h13-15,20-28,59-60H,16-19,29-30H2,1-12H3,(H2,55,57,61)(H2,56,58,62).

What are the key properties of 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione?

21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione has a molecular weight of 867.14 g/mol, XLogP of 11.59, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione is sourced from PubChem (CID 11542462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).