20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

C47H84N4O5 — CID 11125630

IUPAC20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O
InChIInChI=1S/C47H84N4O5/c1-40(2)33-44(34-41(3,4)48-40)38(53)50(46(55-44)27-23-19-15-11-9-12-16-20-24-28-46)31-37(52)32-51-39(54)45(35-42(5,6)49-43(7,8)36-45)56-47(51)29-25-21-17-13-10-14-18-22-26-30-47/h37,48-49,52H,9-36H2,1-8H3
InChIKeyTYKXEXOKIKGRAJ-UHFFFAOYSA-N
MW785.21 g/mol
LogP9.43
Rot. Bonds4

About 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 11125630) has the molecular formula C47H84N4O5 and a molecular weight of 785.21 g/mol. Its IUPAC name is 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID11125630
Molecular FormulaC47H84N4O5
Molecular Weight785.21 g/mol
Exact Mass784.64
IUPAC Name20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O
InChIInChI=1S/C47H84N4O5/c1-40(2)33-44(34-41(3,4)48-40)38(53)50(46(55-44)27-23-19-15-11-9-12-16-20-24-28-46)31-37(52)32-51-39(54)45(35-42(5,6)49-43(7,8)36-45)56-47(51)29-25-21-17-13-10-14-18-22-26-30-47/h37,48-49,52H,9-36H2,1-8H3
InChIKeyTYKXEXOKIKGRAJ-UHFFFAOYSA-N
XLogP9.43
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.21
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 11125630) is 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O.
What is the InChIKey of 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is TYKXEXOKIKGRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H84N4O5/c1-40(2)33-44(34-41(3,4)48-40)38(53)50(46(55-44)27-23-19-15-11-9-12-16-20-24-28-46)31-37(52)32-51-39(54)45(35-42(5,6)49-43(7,8)36-45)56-47(51)29-25-21-17-13-10-14-18-22-26-30-47/h37,48-49,52H,9-36H2,1-8H3.
What are the key properties of 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 785.21 g/mol, XLogP of 9.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 11125630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).