[(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate

C24H33NO5 — CID 22210236

IUPAC[(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate
SMILESC=C1C(OC(=O)C(C)C)C23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@]57C([C@H]2C[C@@]1(O)C(O)[C@H]37)N4C6
InChIInChI=1S/C24H33NO5/c1-11(2)18(27)30-17-12(3)23(28)8-13-15-21-7-5-6-20(4)10-25(15)24(29,19(20)21)9-22(13,17)14(21)16(23)26/h11,13-17,19,26,28-29H,3,5-10H2,1-2,4H3/t13-,14+,15?,16?,17?,19-,20+,21+,22?,23+,24-/m1/s1
InChIKeyXSDJVVZNKHIOBC-XSRXZDJFSA-N
MW415.53 g/mol
LogP1.43
Rot. Bonds2

About [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate

[(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate (PubChem CID 22210236) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate
PubChem CID22210236
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name[(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate
SMILESC=C1C(OC(=O)C(C)C)C23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@]57C([C@H]2C[C@@]1(O)C(O)[C@H]37)N4C6
InChIInChI=1S/C24H33NO5/c1-11(2)18(27)30-17-12(3)23(28)8-13-15-21-7-5-6-20(4)10-25(15)24(29,19(20)21)9-22(13,17)14(21)16(23)26/h11,13-17,19,26,28-29H,3,5-10H2,1-2,4H3/t13-,14+,15?,16?,17?,19-,20+,21+,22?,23+,24-/m1/s1
InChIKeyXSDJVVZNKHIOBC-XSRXZDJFSA-N
XLogP1.43
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate
CID 118727758
[(1R,5R,8R,9R,11S,14S,16R,17R,18S,19R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 163096241
[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate
CID 118727752
[(1S,5R,8R,9S,11R,13R,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 162940343
(1R,4S,5R,9S,10S,13R,15R)-5,9-dimethyl-14-methylidene-15-(2-methylpropanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101100660
(3,16-dihydroxy-5-methyl-12-methylidene-10-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-2-yl) acetate
CID 162986341
[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
CID 163106408
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2,2-dimethylpropanoate
CID 101028051
[(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate
CID 163028913
[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate
CID 11055014
(10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylpropanoate
CID 14659439
(3,3-dimethylcyclobutyl) 2-methylpropanoate
CID 130735356

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate?
The IUPAC name of [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate (CID 22210236) is [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate is C=C1C(OC(=O)C(C)C)C23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@]57C([C@H]2C[C@@]1(O)C(O)[C@H]37)N4C6.
What is the InChIKey of [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate?
The InChIKey is XSDJVVZNKHIOBC-XSRXZDJFSA-N. The full InChI is InChI=1S/C24H33NO5/c1-11(2)18(27)30-17-12(3)23(28)8-13-15-21-7-5-6-20(4)10-25(15)24(29,19(20)21)9-22(13,17)14(21)16(23)26/h11,13-17,19,26,28-29H,3,5-10H2,1-2,4H3/t13-,14+,15?,16?,17?,19-,20+,21+,22?,23+,24-/m1/s1.
What are the key properties of [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate?
[(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate has a molecular weight of 415.53 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate is sourced from PubChem (CID 22210236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).