(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

C35H47NO2 — CID 58885165

IUPAC(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
SMILESC[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C35H47NO2/c1-22-16-30-31(36(19-22)20-24-8-6-5-7-9-24)23(2)35(38-30)15-13-28-27-11-10-25-17-26(37)12-14-32(25,3)29(27)18-34(28)21-33(34,35)4/h5-9,17,22-23,27-31H,10-16,18-21H2,1-4H3/t22-,23+,27-,28-,29-,30+,31-,32-,33?,34?,35+/m0/s1
InChIKeyWFPXYGTVKYLSNO-BJUHIWQVSA-N
MW513.77 g/mol
LogP7.20
Rot. Bonds2

About (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

(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 (PubChem CID 58885165) has the molecular formula C35H47NO2 and a molecular weight of 513.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58885165
Molecular FormulaC35H47NO2
Molecular Weight513.77 g/mol
Exact Mass513.36
IUPAC Name(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
SMILESC[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C35H47NO2/c1-22-16-30-31(36(19-22)20-24-8-6-5-7-9-24)23(2)35(38-30)15-13-28-27-11-10-25-17-26(37)12-14-32(25,3)29(27)18-34(28)21-33(34,35)4/h5-9,17,22-23,27-31H,10-16,18-21H2,1-4H3/t22-,23+,27-,28-,29-,30+,31-,32-,33?,34?,35+/m0/s1
InChIKeyWFPXYGTVKYLSNO-BJUHIWQVSA-N
XLogP7.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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,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
(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
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
benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
CID 71063977
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(Cc2ccccc2)C1.
What is the InChIKey of (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?
The InChIKey is WFPXYGTVKYLSNO-BJUHIWQVSA-N. The full InChI is InChI=1S/C35H47NO2/c1-22-16-30-31(36(19-22)20-24-8-6-5-7-9-24)23(2)35(38-30)15-13-28-27-11-10-25-17-26(37)12-14-32(25,3)29(27)18-34(28)21-33(34,35)4/h5-9,17,22-23,27-31H,10-16,18-21H2,1-4H3/t22-,23+,27-,28-,29-,30+,31-,32-,33?,34?,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.77 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58885165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).