(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

C22H33NO4 — CID 162920629

IUPAC(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
SMILESC[C@@]12CCC[C@]34[C@@H]1[C@H](O)[C@H](O[C@H]3N1CCO[C@@H]12)[C@@]12CC[C@@H](C[C@@H]14)[C@@](C)(O)C2
InChIInChI=1S/C22H33NO4/c1-19-5-3-6-22-13-10-12-4-7-21(13,11-20(12,2)25)16(14(24)15(19)22)27-18(22)23-8-9-26-17(19)23/h12-18,24-25H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19+,20-,21+,22-/m0/s1
InChIKeyURFSNQGBOARTFK-BCSVETQQSA-N
MW375.51 g/mol
LogP2.11
Rot. Bonds

About (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

(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 (PubChem CID 162920629) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162920629
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(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
SMILESC[C@@]12CCC[C@]34[C@@H]1[C@H](O)[C@H](O[C@H]3N1CCO[C@@H]12)[C@@]12CC[C@@H](C[C@@H]14)[C@@](C)(O)C2
InChIInChI=1S/C22H33NO4/c1-19-5-3-6-22-13-10-12-4-7-21(13,11-20(12,2)25)16(14(24)15(19)22)27-18(22)23-8-9-26-17(19)23/h12-18,24-25H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19+,20-,21+,22-/m0/s1
InChIKeyURFSNQGBOARTFK-BCSVETQQSA-N
XLogP2.11
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

[(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
(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
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
(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
CID 163032303
(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
(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 134844965
(7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol
CID 134845259
[(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,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane
CID 163016119
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC[C@]34[C@@H]1[C@H](O)[C@H](O[C@H]3N1CCO[C@@H]12)[C@@]12CC[C@@H](C[C@@H]14)[C@@](C)(O)C2.
What is the InChIKey of (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?
The InChIKey is URFSNQGBOARTFK-BCSVETQQSA-N. The full InChI is InChI=1S/C22H33NO4/c1-19-5-3-6-22-13-10-12-4-7-21(13,11-20(12,2)25)16(14(24)15(19)22)27-18(22)23-8-9-26-17(19)23/h12-18,24-25H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19+,20-,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.51 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162920629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).