(5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol

C29H42ClNO2 — CID 126660108

IUPAC(5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol
SMILESC[C@H]1C[C@H]2O[C@@]34CC[C@H]5[C@@H]6CCC7=C[C@@H](O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4C2N(CCCl)C1
InChIInChI=1S/C29H42ClNO2/c1-17-11-24-25(31(15-17)10-9-30)23-14-28-16-27(28)13-22-20(21(27)6-8-29(23,28)33-24)4-3-18-12-19(32)5-7-26(18,22)2/h12,17,19-25,32H,3-11,13-16H2,1-2H3/t17-,19-,20-,21-,22-,23+,24+,25?,26-,27?,28?,29+/m0/s1
InChIKeyADFPTIUOGFBYIH-VLKILTKTSA-N
MW472.11 g/mol
LogP5.40
Rot. Bonds2

About (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol

(5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol (PubChem CID 126660108) has the molecular formula C29H42ClNO2 and a molecular weight of 472.11 g/mol. Its IUPAC name is (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol.

Molecular Properties

Compound Name(5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol
PubChem CID126660108
Molecular FormulaC29H42ClNO2
Molecular Weight472.11 g/mol
Exact Mass471.29
IUPAC Name(5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol
SMILESC[C@H]1C[C@H]2O[C@@]34CC[C@H]5[C@@H]6CCC7=C[C@@H](O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4C2N(CCCl)C1
InChIInChI=1S/C29H42ClNO2/c1-17-11-24-25(31(15-17)10-9-30)23-14-28-16-27(28)13-22-20(21(27)6-8-29(23,28)33-24)4-3-18-12-19(32)5-7-26(18,22)2/h12,17,19-25,32H,3-11,13-16H2,1-2H3/t17-,19-,20-,21-,22-,23+,24+,25?,26-,27?,28?,29+/m0/s1
InChIKeyADFPTIUOGFBYIH-VLKILTKTSA-N
XLogP5.40
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.11
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol with MolForge

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Related Compounds

(5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol
CID 118983933
(5R,6S,9S,11R,13R,16S,17R,26S)-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one
CID 118983940
(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol
CID 58885166
(2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol
CID 126660120
(1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol
CID 163827845
N-[2-[(1'R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-14'-hydroxy-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-4-yl]ethyl]-2-phenylethanesulfonamide
CID 11707230
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol
CID 58885138
(1'R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 11555988
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-[2-(dimethylamino)ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 58885130
(3S,3'R,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
CID 163688458
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-4-benzyl-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethyl-4-[(4-phenoxyphenyl)methyl]spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethyl-4-[(4-phenoxyphenyl)methyl]spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol
CID 157257726
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-benzyl-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 58885165

Frequently Asked Questions

What is the IUPAC name of (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol?
The IUPAC name of (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol (CID 126660108) is (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol.
What is the SMILES notation for (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol?
The canonical SMILES for (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol is C[C@H]1C[C@H]2O[C@@]34CC[C@H]5[C@@H]6CCC7=C[C@@H](O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4C2N(CCCl)C1.
What is the InChIKey of (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol?
The InChIKey is ADFPTIUOGFBYIH-VLKILTKTSA-N. The full InChI is InChI=1S/C29H42ClNO2/c1-17-11-24-25(31(15-17)10-9-30)23-14-28-16-27(28)13-22-20(21(27)6-8-29(23,28)33-24)4-3-18-12-19(32)5-7-26(18,22)2/h12,17,19-25,32H,3-11,13-16H2,1-2H3/t17-,19-,20-,21-,22-,23+,24+,25?,26-,27?,28?,29+/m0/s1.
What are the key properties of (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol?
(5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol has a molecular weight of 472.11 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol is sourced from PubChem (CID 126660108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).