3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

C43H73N7O8 — CID 74000100

IUPAC3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
SMILESC=CC(C)(C)OC(C)C1NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC1=O
InChIInChI=1S/C43H73N7O8/c1-13-24(6)31-38(53)46-33(26(8)15-3)41(56)49-22-18-21-30(49)37(52)45-32(25(7)14-2)39(54)48-35(28(10)58-43(11,12)17-5)40(55)47-34(27(9)16-4)42(57)50-23-19-20-29(50)36(51)44-31/h17,24-35H,5,13-16,18-23H2,1-4,6-12H3,(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54)
InChIKeyRIMDKZLFKQEDBI-UHFFFAOYSA-N
MW816.10 g/mol
LogP2.96
Rot. Bonds12

About 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone (PubChem CID 74000100) has the molecular formula C43H73N7O8 and a molecular weight of 816.10 g/mol. Its IUPAC name is 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone.

Molecular Properties

Compound Name3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
PubChem CID74000100
Molecular FormulaC43H73N7O8
Molecular Weight816.10 g/mol
Exact Mass815.55
IUPAC Name3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
SMILESC=CC(C)(C)OC(C)C1NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC1=O
InChIInChI=1S/C43H73N7O8/c1-13-24(6)31-38(53)46-33(26(8)15-3)41(56)49-22-18-21-30(49)37(52)45-32(25(7)14-2)39(54)48-35(28(10)58-43(11,12)17-5)40(55)47-34(27(9)16-4)42(57)50-23-19-20-29(50)36(51)44-31/h17,24-35H,5,13-16,18-23H2,1-4,6-12H3,(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54)
InChIKeyRIMDKZLFKQEDBI-UHFFFAOYSA-N
XLogP2.96
TPSA195.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.10
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?
The IUPAC name of 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone (CID 74000100) is 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone.
What is the SMILES notation for 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?
The canonical SMILES for 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone is C=CC(C)(C)OC(C)C1NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC1=O.
What is the InChIKey of 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?
The InChIKey is RIMDKZLFKQEDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H73N7O8/c1-13-24(6)31-38(53)46-33(26(8)15-3)41(56)49-22-18-21-30(49)37(52)45-32(25(7)14-2)39(54)48-35(28(10)58-43(11,12)17-5)40(55)47-34(27(9)16-4)42(57)50-23-19-20-29(50)36(51)44-31/h17,24-35H,5,13-16,18-23H2,1-4,6-12H3,(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54).
What are the key properties of 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?
3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone has a molecular weight of 816.10 g/mol, XLogP of 2.96, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,15,21-tetra(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone is sourced from PubChem (CID 74000100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).