32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one

C54H61NO — CID 171432618

IUPAC32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one
SMILESCC(C)(C)CC1(CC(C)(C)C)Cc2cc3c4c5c6c(c7c8c9c(ccc8n(c3cc2C1=O)c47)C1CC2CC(C1)CC9C2)CCc1cc(C(C)(C)C)cc(c1-6)CC5
InChIInChI=1S/C54H61NO/c1-51(2,3)26-54(27-52(4,5)6)25-34-23-40-42(24-39(34)50(54)56)55-41-15-14-36-32-17-28-16-29(18-32)20-33(19-28)44(36)48(41)47-38-13-11-31-22-35(53(7,8)9)21-30-10-12-37(45(38)43(30)31)46(40)49(47)55/h14-15,21-24,28-29,32-33H,10-13,16-20,25-27H2,1-9H3
InChIKeyRBYCLGAHLLWKTI-UHFFFAOYSA-N
MW740.09 g/mol
LogP13.99
Rot. Bonds2

About 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one

32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one (PubChem CID 171432618) has the molecular formula C54H61NO and a molecular weight of 740.09 g/mol. Its IUPAC name is 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one.

Molecular Properties

Compound Name32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one
PubChem CID171432618
Molecular FormulaC54H61NO
Molecular Weight740.09 g/mol
Exact Mass739.48
IUPAC Name32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one
SMILESCC(C)(C)CC1(CC(C)(C)C)Cc2cc3c4c5c6c(c7c8c9c(ccc8n(c3cc2C1=O)c47)C1CC2CC(C1)CC9C2)CCc1cc(C(C)(C)C)cc(c1-6)CC5
InChIInChI=1S/C54H61NO/c1-51(2,3)26-54(27-52(4,5)6)25-34-23-40-42(24-39(34)50(54)56)55-41-15-14-36-32-17-28-16-29(18-32)20-33(19-28)44(36)48(41)47-38-13-11-31-22-35(53(7,8)9)21-30-10-12-37(45(38)43(30)31)46(40)49(47)55/h14-15,21-24,28-29,32-33H,10-13,16-20,25-27H2,1-9H3
InChIKeyRBYCLGAHLLWKTI-UHFFFAOYSA-N
XLogP13.99
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.09
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one?
The IUPAC name of 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one (CID 171432618) is 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one.
What is the SMILES notation for 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one?
The canonical SMILES for 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one is CC(C)(C)CC1(CC(C)(C)C)Cc2cc3c4c5c6c(c7c8c9c(ccc8n(c3cc2C1=O)c47)C1CC2CC(C1)CC9C2)CCc1cc(C(C)(C)C)cc(c1-6)CC5.
What is the InChIKey of 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one?
The InChIKey is RBYCLGAHLLWKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61NO/c1-51(2,3)26-54(27-52(4,5)6)25-34-23-40-42(24-39(34)50(54)56)55-41-15-14-36-32-17-28-16-29(18-32)20-33(19-28)44(36)48(41)47-38-13-11-31-22-35(53(7,8)9)21-30-10-12-37(45(38)43(30)31)46(40)49(47)55/h14-15,21-24,28-29,32-33H,10-13,16-20,25-27H2,1-9H3.
What are the key properties of 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one?
32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one has a molecular weight of 740.09 g/mol, XLogP of 13.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one is sourced from PubChem (CID 171432618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).