(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

C22H33NO3 — CID 163100139

IUPAC(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
SMILESC[C@]12CCC[C@]34[C@@H]5CC6C[C@H]([C@H]3N(CCO)C1)C5(CC(=O)[C@@H]24)C[C@]6(C)O
InChIInChI=1S/C22H33NO3/c1-19-4-3-5-22-16-9-13-8-14(18(22)23(12-19)6-7-24)21(16,11-20(13,2)26)10-15(25)17(19)22/h13-14,16-18,24,26H,3-12H2,1-2H3/t13?,14-,16-,17+,18-,19+,20+,21?,22-/m1/s1
InChIKeyVECNWVPULQDULP-NDOPOAPZSA-N
MW359.51 g/mol
LogP2.23
Rot. Bonds2

About (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

(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 (PubChem CID 163100139) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163100139
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(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
SMILESC[C@]12CCC[C@]34[C@@H]5CC6C[C@H]([C@H]3N(CCO)C1)C5(CC(=O)[C@@H]24)C[C@]6(C)O
InChIInChI=1S/C22H33NO3/c1-19-4-3-5-22-16-9-13-8-14(18(22)23(12-19)6-7-24)21(16,11-20(13,2)26)10-15(25)17(19)22/h13-14,16-18,24,26H,3-12H2,1-2H3/t13?,14-,16-,17+,18-,19+,20+,21?,22-/m1/s1
InChIKeyVECNWVPULQDULP-NDOPOAPZSA-N
XLogP2.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(1S,5R,8R,10R,11R,14S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-one
CID 121444909
11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7-diol
CID 162800395
(1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione
CID 163105168
(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,5R,8R,10R,11R,12S,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-yl] acetate
CID 163104854
(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
CID 98475338
2-[2-(hydroxymethyl)-4,4-dimethylpyrrolidin-1-yl]ethanol
CID 130620462
(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol
CID 163127005

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC[C@]34[C@@H]5CC6C[C@H]([C@H]3N(CCO)C1)C5(CC(=O)[C@@H]24)C[C@]6(C)O.
What is the InChIKey of (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?
The InChIKey is VECNWVPULQDULP-NDOPOAPZSA-N. The full InChI is InChI=1S/C22H33NO3/c1-19-4-3-5-22-16-9-13-8-14(18(22)23(12-19)6-7-24)21(16,11-20(13,2)26)10-15(25)17(19)22/h13-14,16-18,24,26H,3-12H2,1-2H3/t13?,14-,16-,17+,18-,19+,20+,21?,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 359.51 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163100139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).