3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol

C38H49NO — CID 156562997

IUPAC3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cc(C(C)(C)C)cc4c1N3c1c(cc(CCCO)cc1C4(C)C)C2(C)C
InChIInChI=1S/C38H49NO/c1-34(2,3)23-18-27-32-29(20-23)38(11,12)30-21-24(35(4,5)6)19-28-33(30)39(32)31-25(36(27,7)8)16-22(14-13-15-40)17-26(31)37(28,9)10/h16-21,40H,13-15H2,1-12H3
InChIKeyYQPUFRKTNZIUKF-UHFFFAOYSA-N
MW535.82 g/mol
LogP9.59
Rot. Bonds3

About 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol

3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol (PubChem CID 156562997) has the molecular formula C38H49NO and a molecular weight of 535.82 g/mol. Its IUPAC name is 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol
PubChem CID156562997
Molecular FormulaC38H49NO
Molecular Weight535.82 g/mol
Exact Mass535.38
IUPAC Name3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cc(C(C)(C)C)cc4c1N3c1c(cc(CCCO)cc1C4(C)C)C2(C)C
InChIInChI=1S/C38H49NO/c1-34(2,3)23-18-27-32-29(20-23)38(11,12)30-21-24(35(4,5)6)19-28-33(30)39(32)31-25(36(27,7)8)16-22(14-13-15-40)17-26(31)37(28,9)10/h16-21,40H,13-15H2,1-12H3
InChIKeyYQPUFRKTNZIUKF-UHFFFAOYSA-N
XLogP9.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.82
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol?
The IUPAC name of 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol (CID 156562997) is 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol.
What is the SMILES notation for 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol?
The canonical SMILES for 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol is CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cc(C(C)(C)C)cc4c1N3c1c(cc(CCCO)cc1C4(C)C)C2(C)C.
What is the InChIKey of 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol?
The InChIKey is YQPUFRKTNZIUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NO/c1-34(2,3)23-18-27-32-29(20-23)38(11,12)30-21-24(35(4,5)6)19-28-33(30)39(32)31-25(36(27,7)8)16-22(14-13-15-40)17-26(31)37(28,9)10/h16-21,40H,13-15H2,1-12H3.
What are the key properties of 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol?
3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol has a molecular weight of 535.82 g/mol, XLogP of 9.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11,17-ditert-butyl-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl)propan-1-ol is sourced from PubChem (CID 156562997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).