(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

C40H47NO3 — CID 118983940

IUPAC(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
SMILESC[C@H]1C[C@H]2O[C@@]34CC[C@H]5[C@@H]6CCC7=CC(=O)CCC7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C40H47NO3/c1-25-18-35-36(41(22-25)23-26-8-11-30(12-9-26)43-29-6-4-3-5-7-29)34-21-39-24-38(39)20-33-31(32(38)15-17-40(34,39)44-35)13-10-27-19-28(42)14-16-37(27,33)2/h3-9,11-12,19,25,31-36H,10,13-18,20-24H2,1-2H3/t25-,31-,32-,33-,34+,35+,36-,37?,38?,39?,40+/m0/s1
InChIKeyZKPXKAXIEXCQRJ-AZFQJGDASA-N
MW589.82 g/mol
LogP8.36
Rot. Bonds4

About (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

(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 (PubChem CID 118983940) has the molecular formula C40H47NO3 and a molecular weight of 589.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118983940
Molecular FormulaC40H47NO3
Molecular Weight589.82 g/mol
Exact Mass589.36
IUPAC Name(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
SMILESC[C@H]1C[C@H]2O[C@@]34CC[C@H]5[C@@H]6CCC7=CC(=O)CCC7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C40H47NO3/c1-25-18-35-36(41(22-25)23-26-8-11-30(12-9-26)43-29-6-4-3-5-7-29)34-21-39-24-38(39)20-33-31(32(38)15-17-40(34,39)44-35)13-10-27-19-28(42)14-16-37(27,33)2/h3-9,11-12,19,25,31-36H,10,13-18,20-24H2,1-2H3/t25-,31-,32-,33-,34+,35+,36-,37?,38?,39?,40+/m0/s1
InChIKeyZKPXKAXIEXCQRJ-AZFQJGDASA-N
XLogP8.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-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 126660139
(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
3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 73008197
(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,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
(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
CID 158505176
CID 158505176
(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,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 126660149
(1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 58946024
4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[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 143196239

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@H]2O[C@@]34CC[C@H]5[C@@H]6CCC7=CC(=O)CCC7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of (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?
The InChIKey is ZKPXKAXIEXCQRJ-AZFQJGDASA-N. The full InChI is InChI=1S/C40H47NO3/c1-25-18-35-36(41(22-25)23-26-8-11-30(12-9-26)43-29-6-4-3-5-7-29)34-21-39-24-38(39)20-33-31(32(38)15-17-40(34,39)44-35)13-10-27-19-28(42)14-16-37(27,33)2/h3-9,11-12,19,25,31-36H,10,13-18,20-24H2,1-2H3/t25-,31-,32-,33-,34+,35+,36-,37?,38?,39?,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.82 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118983940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).