(1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one

C22H31NO3 — CID 163066046

IUPAC(1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one
SMILESC[C@]12CCC[C@]34[C@@H]5C[C@@H]6C[C@@H]([C@H]3N3CCO[C@@H]31)[C@@]5(CC(=O)[C@@H]24)C[C@]6(C)O
InChIInChI=1S/C22H31NO3/c1-19-4-3-5-22-15-9-12-8-13(17(22)23-6-7-26-18(19)23)21(15,11-20(12,2)25)10-14(24)16(19)22/h12-13,15-18,25H,3-11H2,1-2H3/t12-,13-,15+,16-,17+,18+,19+,20-,21+,22+/m0/s1
InChIKeyADWWSTLDHHDKTM-OMIWIDRMSA-N
MW357.49 g/mol
LogP2.59
Rot. Bonds

About (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one

(1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one (PubChem CID 163066046) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one.

Molecular Properties

Compound Name(1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one
PubChem CID163066046
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one
SMILESC[C@]12CCC[C@]34[C@@H]5C[C@@H]6C[C@@H]([C@H]3N3CCO[C@@H]31)[C@@]5(CC(=O)[C@@H]24)C[C@]6(C)O
InChIInChI=1S/C22H31NO3/c1-19-4-3-5-22-15-9-12-8-13(17(22)23-6-7-26-18(19)23)21(15,11-20(12,2)25)10-14(24)16(19)22/h12-13,15-18,25H,3-11H2,1-2H3/t12-,13-,15+,16-,17+,18+,19+,20-,21+,22+/m0/s1
InChIKeyADWWSTLDHHDKTM-OMIWIDRMSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one 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

(1R,5R,8R,9S,12S,17S,18R)-12-hydroxy-7-(2-hydroxyethyl)-5,12-dimethyl-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163100139
(1R,5R,8R,9R,11R,12S,14R,17S,18R)-12-hydroxy-7-(2-hydroxyethyl)-5,12-dimethyl-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163100142
(1R,2R,4S,5S,7S,8S,12R,13R,18R,20S,21R)-4,12-dimethyl-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosane-4,20-diol
CID 162920629
[(1S,2R,4S,5S,7R,8R,12R,13S,18R,20S,21R)-4-hydroxy-4,12-dimethyl-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate
CID 163013941
11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosane-9,17-diol
CID 162824698
(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one
CID 134939651
(1R,5R,8R,9R,11R,14R,17S,18R)-7-(2-hydroxyethyl)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163071715
(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
CID 162871119
[(1R,2R,4S,7R,8S,9S,10S,11R,17S)-8-acetyloxy-11-methyl-5-methylidene-12-oxo-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-9-yl] acetate
CID 163049172
(1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
CID 101289560
(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 163106572
(1R,2S,4S,6R,7S,10S,11R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 15559849

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one?
The IUPAC name of (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one (CID 163066046) is (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one.
What is the SMILES notation for (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one?
The canonical SMILES for (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one is C[C@]12CCC[C@]34[C@@H]5C[C@@H]6C[C@@H]([C@H]3N3CCO[C@@H]31)[C@@]5(CC(=O)[C@@H]24)C[C@]6(C)O.
What is the InChIKey of (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one?
The InChIKey is ADWWSTLDHHDKTM-OMIWIDRMSA-N. The full InChI is InChI=1S/C22H31NO3/c1-19-4-3-5-22-15-9-12-8-13(17(22)23-6-7-26-18(19)23)21(15,11-20(12,2)25)10-14(24)16(19)22/h12-13,15-18,25H,3-11H2,1-2H3/t12-,13-,15+,16-,17+,18+,19+,20-,21+,22+/m0/s1.
What are the key properties of (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one?
(1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one has a molecular weight of 357.49 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one is sourced from PubChem (CID 163066046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).