3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene

C52H68O6 — CID 10259693

IUPAC3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCO3)C2)C4
InChIInChI=1S/C52H68O6/c1-49(2,3)41-25-33-21-34-26-42(50(4,5)6)31-39-24-40-32-44(52(10,11)12)28-36-22-35-27-43(51(7,8)9)30-38(47(35)57-19-15-54-16-20-58-48(36)40)23-37(29-41)45(33)55-17-13-53-14-18-56-46(34)39/h25-32H,13-24H2,1-12H3
InChIKeyNAUIDUWDAUORJF-UHFFFAOYSA-N
MW789.11 g/mol
LogP11.13
Rot. Bonds

About 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene

3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene (PubChem CID 10259693) has the molecular formula C52H68O6 and a molecular weight of 789.11 g/mol. Its IUPAC name is 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene.

Molecular Properties

Compound Name3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
PubChem CID10259693
Molecular FormulaC52H68O6
Molecular Weight789.11 g/mol
Exact Mass788.50
IUPAC Name3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCO3)C2)C4
InChIInChI=1S/C52H68O6/c1-49(2,3)41-25-33-21-34-26-42(50(4,5)6)31-39-24-40-32-44(52(10,11)12)28-36-22-35-27-43(51(7,8)9)30-38(47(35)57-19-15-54-16-20-58-48(36)40)23-37(29-41)45(33)55-17-13-53-14-18-56-46(34)39/h25-32H,13-24H2,1-12H3
InChIKeyNAUIDUWDAUORJF-UHFFFAOYSA-N
XLogP11.13
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.11
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene?
The IUPAC name of 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene (CID 10259693) is 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene.
What is the SMILES notation for 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene?
The canonical SMILES for 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene is CC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCO3)C2)C4.
What is the InChIKey of 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene?
The InChIKey is NAUIDUWDAUORJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68O6/c1-49(2,3)41-25-33-21-34-26-42(50(4,5)6)31-39-24-40-32-44(52(10,11)12)28-36-22-35-27-43(51(7,8)9)30-38(47(35)57-19-15-54-16-20-58-48(36)40)23-37(29-41)45(33)55-17-13-53-14-18-56-46(34)39/h25-32H,13-24H2,1-12H3.
What are the key properties of 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene?
3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene has a molecular weight of 789.11 g/mol, XLogP of 11.13, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene is sourced from PubChem (CID 10259693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).