3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione

C54H70N2O6 — CID 15833029

IUPAC3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione
SMILESCC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCC(=O)NCCCOc1c(cc(C(C)(C)C)cc1C4)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCO3)C2
InChIInChI=1S/C54H70N2O6/c1-51(2,3)41-23-33-19-37-27-43(53(7,8)9)30-40-22-36-26-42(52(4,5)6)24-34-20-38-28-44(54(10,11)12)29-39(50(38)62-32-46(58)56-16-14-18-60-48(34)36)21-35(25-41)47(33)59-17-13-15-55-45(57)31-61-49(37)40/h23-30H,13-22,31-32H2,1-12H3,(H,55,57)(H,56,58)
InChIKeyUMIMYHQGCKUTCJ-UHFFFAOYSA-N
MW843.16 g/mol
LogP10.11
Rot. Bonds

About 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione

3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione (PubChem CID 15833029) has the molecular formula C54H70N2O6 and a molecular weight of 843.16 g/mol. Its IUPAC name is 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione.

Molecular Properties

Compound Name3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione
PubChem CID15833029
Molecular FormulaC54H70N2O6
Molecular Weight843.16 g/mol
Exact Mass842.52
IUPAC Name3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione
SMILESCC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCC(=O)NCCCOc1c(cc(C(C)(C)C)cc1C4)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCO3)C2
InChIInChI=1S/C54H70N2O6/c1-51(2,3)41-23-33-19-37-27-43(53(7,8)9)30-40-22-36-26-42(52(4,5)6)24-34-20-38-28-44(54(10,11)12)29-39(50(38)62-32-46(58)56-16-14-18-60-48(34)36)21-35(25-41)47(33)59-17-13-15-55-45(57)31-61-49(37)40/h23-30H,13-22,31-32H2,1-12H3,(H,55,57)(H,56,58)
InChIKeyUMIMYHQGCKUTCJ-UHFFFAOYSA-N
XLogP10.11
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.16
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione?
The IUPAC name of 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione (CID 15833029) is 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione.
What is the SMILES notation for 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione?
The canonical SMILES for 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione is CC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCC(=O)NCCCOc1c(cc(C(C)(C)C)cc1C4)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCO3)C2.
What is the InChIKey of 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione?
The InChIKey is UMIMYHQGCKUTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N2O6/c1-51(2,3)41-23-33-19-37-27-43(53(7,8)9)30-40-22-36-26-42(52(4,5)6)24-34-20-38-28-44(54(10,11)12)29-39(50(38)62-32-46(58)56-16-14-18-60-48(34)36)21-35(25-41)47(33)59-17-13-15-55-45(57)31-61-49(37)40/h23-30H,13-22,31-32H2,1-12H3,(H,55,57)(H,56,58).
What are the key properties of 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione?
3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione has a molecular weight of 843.16 g/mol, XLogP of 10.11, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione is sourced from PubChem (CID 15833029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).