1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate

C53H90N4O8 — CID 19046706

IUPAC1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate
SMILESCC(=O)OC(CN1C(=O)C2(CC(C)(C)N(C(C)=O)C(C)(C)C2)OC12CCCCCCCCCCC2)CN1C(=O)C2(CC(C)(C)N(C(C)=O)C(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C53H90N4O8/c1-40(58)56-46(4,5)36-50(37-47(56,6)7)44(61)54(52(64-50)30-26-22-18-14-12-15-19-23-27-31-52)34-43(63-42(3)60)35-55-45(62)51(38-48(8,9)57(41(2)59)49(10,11)39-51)65-53(55)32-28-24-20-16-13-17-21-25-29-33-53/h43H,12-39H2,1-11H3
InChIKeyJXOGYMQBDHCFQJ-UHFFFAOYSA-N
MW911.32 g/mol
LogP10.51
Rot. Bonds5

About 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate

1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate (PubChem CID 19046706) has the molecular formula C53H90N4O8 and a molecular weight of 911.32 g/mol. Its IUPAC name is 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate
PubChem CID19046706
Molecular FormulaC53H90N4O8
Molecular Weight911.32 g/mol
Exact Mass910.68
IUPAC Name1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate
SMILESCC(=O)OC(CN1C(=O)C2(CC(C)(C)N(C(C)=O)C(C)(C)C2)OC12CCCCCCCCCCC2)CN1C(=O)C2(CC(C)(C)N(C(C)=O)C(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C53H90N4O8/c1-40(58)56-46(4,5)36-50(37-47(56,6)7)44(61)54(52(64-50)30-26-22-18-14-12-15-19-23-27-31-52)34-43(63-42(3)60)35-55-45(62)51(38-48(8,9)57(41(2)59)49(10,11)39-51)65-53(55)32-28-24-20-16-13-17-21-25-29-33-53/h43H,12-39H2,1-11H3
InChIKeyJXOGYMQBDHCFQJ-UHFFFAOYSA-N
XLogP10.51
TPSA126.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.32
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate?
The IUPAC name of 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate (CID 19046706) is 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate.
What is the SMILES notation for 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate?
The canonical SMILES for 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate is CC(=O)OC(CN1C(=O)C2(CC(C)(C)N(C(C)=O)C(C)(C)C2)OC12CCCCCCCCCCC2)CN1C(=O)C2(CC(C)(C)N(C(C)=O)C(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate?
The InChIKey is JXOGYMQBDHCFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H90N4O8/c1-40(58)56-46(4,5)36-50(37-47(56,6)7)44(61)54(52(64-50)30-26-22-18-14-12-15-19-23-27-31-52)34-43(63-42(3)60)35-55-45(62)51(38-48(8,9)57(41(2)59)49(10,11)39-51)65-53(55)32-28-24-20-16-13-17-21-25-29-33-53/h43H,12-39H2,1-11H3.
What are the key properties of 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate?
1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate has a molecular weight of 911.32 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-acetyl-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate is sourced from PubChem (CID 19046706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).