[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate

C24H35NO4 — CID 101286217

IUPAC[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate
SMILESC=C1[C@H]2C[C@@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@]5(C4N(CC)C6)[C@@H]3C[C@@H]2O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H35NO4/c1-5-25-11-22(4)7-6-19(28)24-17(22)8-15(20(24)25)23-10-14(16(27)9-18(23)24)12(2)21(23)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15?,16+,17-,18-,19+,20?,21-,22+,23+,24+/m1/s1
InChIKeyCZXUYBQFBFSXKM-XHTNUOHHSA-N
MW401.55 g/mol
LogP2.36
Rot. Bonds2

About [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate

[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate (PubChem CID 101286217) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate
PubChem CID101286217
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate
SMILESC=C1[C@H]2C[C@@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@]5(C4N(CC)C6)[C@@H]3C[C@@H]2O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H35NO4/c1-5-25-11-22(4)7-6-19(28)24-17(22)8-15(20(24)25)23-10-14(16(27)9-18(23)24)12(2)21(23)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15?,16+,17-,18-,19+,20?,21-,22+,23+,24+/m1/s1
InChIKeyCZXUYBQFBFSXKM-XHTNUOHHSA-N
XLogP2.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate with MolForge

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Related Compounds

(11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl) acetate
CID 72975866
[(1R,2S,5R,8R,9R,10S,11R,13R,14S,15R,16R)-7-ethyl-2,14-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] acetate
CID 163106099
(1R,2S,4R,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 162943469
(4S,7R,8R,10S,13R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 24893881
(1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 118329112
(1S,2R,4R,5R,7R,8S,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 162943471
(1R,4S,7R,8R,9R,13R,16S)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
CID 118701206
[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
CID 101032507
[(1R,2R,4S,5R,7R,8R,9R,10R,13S,16S,17R)-7-benzoyloxy-11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] benzoate
CID 163078985
[(1R,2R,4S,5S,7R,8R,9S,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
CID 10504300
[(1R,2S,5R,7R,8S,9R,10S,13R,16S,17R)-7-acetyloxy-11-ethyl-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] acetate
CID 98483065
(2R,5R,7R,8R,9S,10S,13R,16S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 171363559

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate?
The IUPAC name of [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate (CID 101286217) is [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate?
The canonical SMILES for [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate is C=C1[C@H]2C[C@@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@]5(C4N(CC)C6)[C@@H]3C[C@@H]2O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate?
The InChIKey is CZXUYBQFBFSXKM-XHTNUOHHSA-N. The full InChI is InChI=1S/C24H35NO4/c1-5-25-11-22(4)7-6-19(28)24-17(22)8-15(20(24)25)23-10-14(16(27)9-18(23)24)12(2)21(23)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15?,16+,17-,18-,19+,20?,21-,22+,23+,24+/m1/s1.
What are the key properties of [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate?
[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate has a molecular weight of 401.55 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate is sourced from PubChem (CID 101286217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).