[14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate

C28H41NO8 — CID 14060205

IUPAC[14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate
SMILESCCN1C2OC3CCC2(COC)C2C(OC)C4C1C32C1CC2C(OC)CC4(OC(C)=O)C1C2OC(C)=O
InChIInChI=1S/C28H41NO8/c1-7-29-24-20-22(34-6)23-26(12-32-4)9-8-18(36-25(26)29)28(23,24)16-10-15-17(33-5)11-27(20,37-14(3)31)19(16)21(15)35-13(2)30/h15-25H,7-12H2,1-6H3
InChIKeyYOLDVCPUXVPTOM-UHFFFAOYSA-N
MW519.64 g/mol
LogP2.01
Rot. Bonds7

About [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate

[14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate (PubChem CID 14060205) has the molecular formula C28H41NO8 and a molecular weight of 519.64 g/mol. Its IUPAC name is [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate.

Molecular Properties

Compound Name[14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate
PubChem CID14060205
Molecular FormulaC28H41NO8
Molecular Weight519.64 g/mol
Exact Mass519.28
IUPAC Name[14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate
SMILESCCN1C2OC3CCC2(COC)C2C(OC)C4C1C32C1CC2C(OC)CC4(OC(C)=O)C1C2OC(C)=O
InChIInChI=1S/C28H41NO8/c1-7-29-24-20-22(34-6)23-26(12-32-4)9-8-18(36-25(26)29)28(23,24)16-10-15-17(33-5)11-27(20,37-14(3)31)19(16)21(15)35-13(2)30/h15-25H,7-12H2,1-6H3
InChIKeyYOLDVCPUXVPTOM-UHFFFAOYSA-N
XLogP2.01
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate with MolForge

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Related Compounds

[(1S,2S,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
CID 124872965
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
CID 98105587
(1S,2S,3S,5R,7S,10R,11S,12R,13S,14S,16R,17R,18S,19S)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
CID 162851118
[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (Z)-3-phenylprop-2-enoate
CID 162872159
[(1S,2R,3R,4S,5R,6R,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
CID 162963048
[(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate
CID 25233364
[(6S,8R,13S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 24883570
[(1R,2R,3R,4R,5R,6S,8S,9R,10S,13R,16S,17S)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162937318
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
CID 101428706
[(1S,2R,3R,4S,5R,6S,8S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 118701197
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 98229779
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 177466363

Frequently Asked Questions

What is the IUPAC name of [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate?
The IUPAC name of [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate (CID 14060205) is [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate.
What is the SMILES notation for [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate?
The canonical SMILES for [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate is CCN1C2OC3CCC2(COC)C2C(OC)C4C1C32C1CC2C(OC)CC4(OC(C)=O)C1C2OC(C)=O.
What is the InChIKey of [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate?
The InChIKey is YOLDVCPUXVPTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO8/c1-7-29-24-20-22(34-6)23-26(12-32-4)9-8-18(36-25(26)29)28(23,24)16-10-15-17(33-5)11-27(20,37-14(3)31)19(16)21(15)35-13(2)30/h15-25H,7-12H2,1-6H3.
What are the key properties of [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate?
[14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate has a molecular weight of 519.64 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate is sourced from PubChem (CID 14060205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).