1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one

C23H45N3O6 — CID 155997127

IUPAC1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one
SMILESCC(=O)N1CCN(C(=O)CCCCN)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C23H45N3O6/c1-18(2)9-15-32-21-16-26(19(3)27)13-12-25(22(29)8-4-5-10-24)11-6-7-14-31-17-20(28)23(21)30/h18,20-21,23,28,30H,4-17,24H2,1-3H3/t20-,21-,23-/m1/s1
InChIKeyIKTKUVFIUZWVIY-MQSCRBSSSA-N
MW459.63 g/mol
LogP0.76
Rot. Bonds8

About 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one

1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one (PubChem CID 155997127) has the molecular formula C23H45N3O6 and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one.

Molecular Properties

Compound Name1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one
PubChem CID155997127
Molecular FormulaC23H45N3O6
Molecular Weight459.63 g/mol
Exact Mass459.33
IUPAC Name1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one
SMILESCC(=O)N1CCN(C(=O)CCCCN)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C23H45N3O6/c1-18(2)9-15-32-21-16-26(19(3)27)13-12-25(22(29)8-4-5-10-24)11-6-7-14-31-17-20(28)23(21)30/h18,20-21,23,28,30H,4-17,24H2,1-3H3/t20-,21-,23-/m1/s1
InChIKeyIKTKUVFIUZWVIY-MQSCRBSSSA-N
XLogP0.76
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one?
The IUPAC name of 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one (CID 155997127) is 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one.
What is the SMILES notation for 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one?
The canonical SMILES for 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one is CC(=O)N1CCN(C(=O)CCCCN)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.
What is the InChIKey of 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one?
The InChIKey is IKTKUVFIUZWVIY-MQSCRBSSSA-N. The full InChI is InChI=1S/C23H45N3O6/c1-18(2)9-15-32-21-16-26(19(3)27)13-12-25(22(29)8-4-5-10-24)11-6-7-14-31-17-20(28)23(21)30/h18,20-21,23,28,30H,4-17,24H2,1-3H3/t20-,21-,23-/m1/s1.
What are the key properties of 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one?
1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one has a molecular weight of 459.63 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one is sourced from PubChem (CID 155997127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).