[(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

C24H35NO5 — CID 163013941

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@H]2O[C@H]3N4CCO[C@H]4[C@]4(C)CCC[C@]3([C@H]14)[C@@H]1C[C@@H]3CC[C@]21C[C@]3(C)O
InChIInChI=1S/C24H35NO5/c1-13(26)29-16-17-21(2)6-4-7-24(17)15-11-14-5-8-23(15,12-22(14,3)27)18(16)30-20(24)25-9-10-28-19(21)25/h14-20,27H,4-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24+/m0/s1
InChIKeyZVGHBOHWOUTHNI-UXEFBJKRSA-N
MW417.55 g/mol
LogP2.68
Rot. Bonds1

About [(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

[(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 (PubChem CID 163013941) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163013941
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@H]2O[C@H]3N4CCO[C@H]4[C@]4(C)CCC[C@]3([C@H]14)[C@@H]1C[C@@H]3CC[C@]21C[C@]3(C)O
InChIInChI=1S/C24H35NO5/c1-13(26)29-16-17-21(2)6-4-7-24(17)15-11-14-5-8-23(15,12-22(14,3)27)18(16)30-20(24)25-9-10-28-19(21)25/h14-20,27H,4-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24+/m0/s1
InChIKeyZVGHBOHWOUTHNI-UXEFBJKRSA-N
XLogP2.68
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 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,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
(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
[(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
[(1R,5R,8S,10S,11R,14S,17S,18S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-6-oxo-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-18-yl] acetate
CID 10811800
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
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate
CID 74053734
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
CID 537623
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 71067625
(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,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 162978269
(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@H]2O[C@H]3N4CCO[C@H]4[C@]4(C)CCC[C@]3([C@H]14)[C@@H]1C[C@@H]3CC[C@]21C[C@]3(C)O.
What is the InChIKey of [(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?
The InChIKey is ZVGHBOHWOUTHNI-UXEFBJKRSA-N. The full InChI is InChI=1S/C24H35NO5/c1-13(26)29-16-17-21(2)6-4-7-24(17)15-11-14-5-8-23(15,12-22(14,3)27)18(16)30-20(24)25-9-10-28-19(21)25/h14-20,27H,4-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 417.55 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163013941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).