10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one

C22H34NO5+ — CID 163129654

IUPAC10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one
SMILESCCC1C(O)C2C(C)C(=O)OC23CC(C2CC(C)C(=O)O2)[NH+]2CCCCC1C23
InChIInChI=1S/C22H33NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-22(19(14)23)17(18(13)24)12(3)21(26)28-22/h11-19,24H,4-10H2,1-3H3/p+1
InChIKeyFQNFTSJPXXRUHI-UHFFFAOYSA-O
MW392.52 g/mol
LogP0.71
Rot. Bonds2

About 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one

10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one (PubChem CID 163129654) has the molecular formula C22H34NO5+ and a molecular weight of 392.52 g/mol. Its IUPAC name is 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one.

Molecular Properties

Compound Name10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one
PubChem CID163129654
Molecular FormulaC22H34NO5+
Molecular Weight392.52 g/mol
Exact Mass392.24
IUPAC Name10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one
SMILESCCC1C(O)C2C(C)C(=O)OC23CC(C2CC(C)C(=O)O2)[NH+]2CCCCC1C23
InChIInChI=1S/C22H33NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-22(19(14)23)17(18(13)24)12(3)21(26)28-22/h11-19,24H,4-10H2,1-3H3/p+1
InChIKeyFQNFTSJPXXRUHI-UHFFFAOYSA-O
XLogP0.71
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
CID 70698160
(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
CID 162997684
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 11537361
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane
CID 158955312
5-cyclopropyl-3-methyloxolan-2-one
CID 154096657
(3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione
CID 102080600
(3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione
CID 102080598
(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
CID 139311404
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254454
(1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one
CID 90655424

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one?
The IUPAC name of 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one (CID 163129654) is 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one.
What is the SMILES notation for 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one?
The canonical SMILES for 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one is CCC1C(O)C2C(C)C(=O)OC23CC(C2CC(C)C(=O)O2)[NH+]2CCCCC1C23.
What is the InChIKey of 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one?
The InChIKey is FQNFTSJPXXRUHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-22(19(14)23)17(18(13)24)12(3)21(26)28-22/h11-19,24H,4-10H2,1-3H3/p+1.
What are the key properties of 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one?
10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one has a molecular weight of 392.52 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one is sourced from PubChem (CID 163129654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).