(1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one

C25H43NO7 — CID 143299545

IUPAC(1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
SMILESC=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@](C)(CC(C)C(O)C(C)C(=O)OC(CC)C2(C)O)OC1
InChIInChI=1S/C25H43NO7/c1-9-19-25(8,29)22-17(5)20(26-30)15(3)10-24(7,32-13-14(2)12-31-22)11-16(4)21(27)18(6)23(28)33-19/h15-19,21-22,27,29-30H,2,9-13H2,1,3-8H3/b26-20+/t15-,16?,17+,18?,19?,21?,22-,24-,25?/m1/s1
InChIKeyXNVLUSPAAFELGU-AWFBSDKESA-N
MW469.62 g/mol
LogP3.32
Rot. Bonds1

About (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one

(1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one (PubChem CID 143299545) has the molecular formula C25H43NO7 and a molecular weight of 469.62 g/mol. Its IUPAC name is (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one.

Molecular Properties

Compound Name(1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
PubChem CID143299545
Molecular FormulaC25H43NO7
Molecular Weight469.62 g/mol
Exact Mass469.30
IUPAC Name(1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
SMILESC=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@](C)(CC(C)C(O)C(C)C(=O)OC(CC)C2(C)O)OC1
InChIInChI=1S/C25H43NO7/c1-9-19-25(8,29)22-17(5)20(26-30)15(3)10-24(7,32-13-14(2)12-31-22)11-16(4)21(27)18(6)23(28)33-19/h15-19,21-22,27,29-30H,2,9-13H2,1,3-8H3/b26-20+/t15-,16?,17+,18?,19?,21?,22-,24-,25?/m1/s1
InChIKeyXNVLUSPAAFELGU-AWFBSDKESA-N
XLogP3.32
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
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CID 172927579
CID 172927579
(1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione
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[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16R,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23327471
[(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
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(1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane
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Frequently Asked Questions

What is the IUPAC name of (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?
The IUPAC name of (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one (CID 143299545) is (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one.
What is the SMILES notation for (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?
The canonical SMILES for (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one is C=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@](C)(CC(C)C(O)C(C)C(=O)OC(CC)C2(C)O)OC1.
What is the InChIKey of (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?
The InChIKey is XNVLUSPAAFELGU-AWFBSDKESA-N. The full InChI is InChI=1S/C25H43NO7/c1-9-19-25(8,29)22-17(5)20(26-30)15(3)10-24(7,32-13-14(2)12-31-22)11-16(4)21(27)18(6)23(28)33-19/h15-19,21-22,27,29-30H,2,9-13H2,1,3-8H3/b26-20+/t15-,16?,17+,18?,19?,21?,22-,24-,25?/m1/s1.
What are the key properties of (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?
(1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one has a molecular weight of 469.62 g/mol, XLogP of 3.32, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one is sourced from PubChem (CID 143299545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).