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

C24H39N3O7 — CID 155997238

IUPAC1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(OCCN(C)C)cc2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C24H39N3O7/c1-18(28)27-12-11-26(10-4-5-14-33-17-22(30)23(31)21(29)16-27)24(32)19-6-8-20(9-7-19)34-15-13-25(2)3/h6-9,21-23,29-31H,4-5,10-17H2,1-3H3/t21-,22+,23+/m0/s1
InChIKeyGSXDEAIIWQOPIV-YTFSRNRJSA-N
MW481.59 g/mol
LogP-0.19
Rot. Bonds5

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

1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (PubChem CID 155997238) has the molecular formula C24H39N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.

Molecular Properties

Compound Name1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
PubChem CID155997238
Molecular FormulaC24H39N3O7
Molecular Weight481.59 g/mol
Exact Mass481.28
IUPAC Name1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(OCCN(C)C)cc2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C24H39N3O7/c1-18(28)27-12-11-26(10-4-5-14-33-17-22(30)23(31)21(29)16-27)24(32)19-6-8-20(9-7-19)34-15-13-25(2)3/h6-9,21-23,29-31H,4-5,10-17H2,1-3H3/t21-,22+,23+/m0/s1
InChIKeyGSXDEAIIWQOPIV-YTFSRNRJSA-N
XLogP-0.19
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155997236
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995669
(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride
CID 171687729
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
[(2S)-2-[6-(2-aminopyrimidin-5-yl)-2-pyridinyl]morpholin-4-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 124991440
[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 146098594
morpholin-4-yl-[1-(4-pentoxybenzoyl)piperidin-4-yl]methanone
CID 112767205
azepan-1-yl-[1-[4-(3-methylbutoxy)benzoyl]piperidin-4-yl]methanone
CID 134029878
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155998068
[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
CID 143297647
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-pyridin-4-ylmethanone
CID 155998363
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342

Frequently Asked Questions

What is the IUPAC name of 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The IUPAC name of 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (CID 155997238) is 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.
What is the SMILES notation for 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The canonical SMILES for 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(OCCN(C)C)cc2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The InChIKey is GSXDEAIIWQOPIV-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H39N3O7/c1-18(28)27-12-11-26(10-4-5-14-33-17-22(30)23(31)21(29)16-27)24(32)19-6-8-20(9-7-19)34-15-13-25(2)3/h6-9,21-23,29-31H,4-5,10-17H2,1-3H3/t21-,22+,23+/m0/s1.
What are the key properties of 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone has a molecular weight of 481.59 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is sourced from PubChem (CID 155997238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).