[(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

C26H35NO5 — CID 98483065

IUPAC[(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
SMILESC=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@]4([C@H]1N(CC)C5)[C@H]3CC2=O
InChIInChI=1S/C26H35NO5/c1-6-27-12-24(5)8-7-21(31-14(3)28)26-19(24)9-17(22(26)27)25-11-16(18(30)10-20(25)26)13(2)23(25)32-15(4)29/h16-17,19-23H,2,6-12H2,1,3-5H3/t16-,17+,19-,20+,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyUWFHTWFQCDQGKI-YXMOCRMKSA-N
MW441.57 g/mol
LogP3.14
Rot. Bonds3

About [(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

[(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 (PubChem CID 98483065) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98483065
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name[(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
SMILESC=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@]4([C@H]1N(CC)C5)[C@H]3CC2=O
InChIInChI=1S/C26H35NO5/c1-6-27-12-24(5)8-7-21(31-14(3)28)26-19(24)9-17(22(26)27)25-11-16(18(30)10-20(25)26)13(2)23(25)32-15(4)29/h16-17,19-23H,2,6-12H2,1,3-5H3/t16-,17+,19-,20+,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyUWFHTWFQCDQGKI-YXMOCRMKSA-N
XLogP3.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(9R,13R,17R)-11-ethyl-7-hydroxy-16-methoxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 155930174
(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
(1R,2S,5S,7R,8S,9R,10R,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-one
CID 162847154
(2R,5R,7R,8R,9S,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 122173213
(5R,7R,8R,9S,10S,13R)-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 21152731
(1R,2S,5R,7R,8S,9R,10S,13R,16R,17S)-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 124868254
[(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
[(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,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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@]4([C@H]1N(CC)C5)[C@H]3CC2=O.
What is the InChIKey of [(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?
The InChIKey is UWFHTWFQCDQGKI-YXMOCRMKSA-N. The full InChI is InChI=1S/C26H35NO5/c1-6-27-12-24(5)8-7-21(31-14(3)28)26-19(24)9-17(22(26)27)25-11-16(18(30)10-20(25)26)13(2)23(25)32-15(4)29/h16-17,19-23H,2,6-12H2,1,3-5H3/t16-,17+,19-,20+,21+,22+,23-,24+,25-,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 441.57 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98483065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).