[(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

C22H29NO4 — CID 162940343

IUPAC[(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
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5[C@@H](O)[C@]3([C@@H]1O)[C@H]7[C@@H]2OC(C)=O
InChIInChI=1S/C22H29NO4/c1-9-11-7-12-17-21-6-4-5-20(3)8-23(17)13(15(20)21)19(26)22(12,18(9)25)16(21)14(11)27-10(2)24/h11-19,25-26H,1,4-8H2,2-3H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1
InChIKeyRINGSRWVMFQHRI-UBUXLEJNSA-N
MW371.48 g/mol
LogP1.33
Rot. Bonds1

About [(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

[(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 (PubChem CID 162940343) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162940343
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[(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
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5[C@@H](O)[C@]3([C@@H]1O)[C@H]7[C@@H]2OC(C)=O
InChIInChI=1S/C22H29NO4/c1-9-11-7-12-17-21-6-4-5-20(3)8-23(17)13(15(20)21)19(26)22(12,18(9)25)16(21)14(11)27-10(2)24/h11-19,25-26H,1,4-8H2,2-3H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1
InChIKeyRINGSRWVMFQHRI-UBUXLEJNSA-N
XLogP1.33
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(1S,5R,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-(trifluoromethyl)benzoate
CID 118727737
(1S,5S,11R,13R,14R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diol
CID 10245073
[(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
(13S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-ol
CID 162416739
[(3S,5R,11R,13S,16R,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 135886591
[(1S,3S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 162910631
[(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
CID 138402287
(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
(1S,5R,9S,10S,11S,13R,14R,15S,16S)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
CID 138108665
[(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
CID 25210136

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5[C@@H](O)[C@]3([C@@H]1O)[C@H]7[C@@H]2OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is RINGSRWVMFQHRI-UBUXLEJNSA-N. The full InChI is InChI=1S/C22H29NO4/c1-9-11-7-12-17-21-6-4-5-20(3)8-23(17)13(15(20)21)19(26)22(12,18(9)25)16(21)14(11)27-10(2)24/h11-19,25-26H,1,4-8H2,2-3H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 371.48 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162940343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).