1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

C23H37N3O7 — CID 155997236

IUPAC1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCNCCOc1ccc(C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(C)=O)CC2)cc1
InChIInChI=1S/C23H37N3O7/c1-17(27)26-12-11-25(10-3-4-13-32-16-21(29)22(30)20(28)15-26)23(31)18-5-7-19(8-6-18)33-14-9-24-2/h5-8,20-22,24,28-30H,3-4,9-16H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyUSXWSJCGRLNJSO-BHDDXSALSA-N
MW467.56 g/mol
LogP-0.53
Rot. Bonds5

About 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (PubChem CID 155997236) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.

Molecular Properties

Compound Name1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
PubChem CID155997236
Molecular FormulaC23H37N3O7
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC Name1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCNCCOc1ccc(C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(C)=O)CC2)cc1
InChIInChI=1S/C23H37N3O7/c1-17(27)26-12-11-25(10-3-4-13-32-16-21(29)22(30)20(28)15-26)23(31)18-5-7-19(8-6-18)33-14-9-24-2/h5-8,20-22,24,28-30H,3-4,9-16H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyUSXWSJCGRLNJSO-BHDDXSALSA-N
XLogP-0.53
TPSA131.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155997238
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
N-[2-[4-(3-oxa-9-azaspiro[5.5]undecane-9-carbonyl)phenoxy]ethyl]acetamide
CID 56876543
[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 146098594
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
CID 143297647
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
(3-hydroxypiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 110878335
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807125

Frequently Asked Questions

What is the IUPAC name of 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The IUPAC name of 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (CID 155997236) is 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.
What is the SMILES notation for 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The canonical SMILES for 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is CNCCOc1ccc(C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The InChIKey is USXWSJCGRLNJSO-BHDDXSALSA-N. The full InChI is InChI=1S/C23H37N3O7/c1-17(27)26-12-11-25(10-3-4-13-32-16-21(29)22(30)20(28)15-26)23(31)18-5-7-19(8-6-18)33-14-9-24-2/h5-8,20-22,24,28-30H,3-4,9-16H2,1-2H3/t20-,21+,22+/m0/s1.
What are the key properties of 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone has a molecular weight of 467.56 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is sourced from PubChem (CID 155997236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).