4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol

C36H51NO2 — CID 123968615

IUPAC4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol
SMILESCC1=C2CC34CC3(CCC3CC(O)CCC34C)C2CCC2(C1)OC1CC(C)CN(Cc3ccccc3)C1C2C
InChIInChI=1S/C36H51NO2/c1-23-16-31-32(37(20-23)21-26-8-6-5-7-9-26)25(3)35(39-31)15-12-30-29(24(2)18-35)19-36-22-34(30,36)14-10-27-17-28(38)11-13-33(27,36)4/h5-9,23,25,27-28,30-32,38H,10-22H2,1-4H3
InChIKeyWYAYDFYHSQWOSV-UHFFFAOYSA-N
MW529.81 g/mol
LogP7.53
Rot. Bonds2

About 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol

4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol (PubChem CID 123968615) has the molecular formula C36H51NO2 and a molecular weight of 529.81 g/mol. Its IUPAC name is 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol.

Molecular Properties

Compound Name4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol
PubChem CID123968615
Molecular FormulaC36H51NO2
Molecular Weight529.81 g/mol
Exact Mass529.39
IUPAC Name4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol
SMILESCC1=C2CC34CC3(CCC3CC(O)CCC34C)C2CCC2(C1)OC1CC(C)CN(Cc3ccccc3)C1C2C
InChIInChI=1S/C36H51NO2/c1-23-16-31-32(37(20-23)21-26-8-6-5-7-9-26)25(3)35(39-31)15-12-30-29(24(2)18-35)19-36-22-34(30,36)14-10-27-17-28(38)11-13-33(27,36)4/h5-9,23,25,27-28,30-32,38H,10-22H2,1-4H3
InChIKeyWYAYDFYHSQWOSV-UHFFFAOYSA-N
XLogP7.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol with MolForge

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Related Compounds

benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-3-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
CID 166725782
benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
CID 90138831
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
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,4,6,6a,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 11599708
(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
benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3,3',6',11,12b-pentamethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane
CID 158682980
benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-methoxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane
CID 159370278
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[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 11585230
4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,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 73048711
[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl] benzoate
CID 137389752
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-propylspiro[1,2,3,4,6,6a,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 58339699
N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylacetamide
CID 25027130

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol?
The IUPAC name of 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol (CID 123968615) is 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol.
What is the SMILES notation for 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol?
The canonical SMILES for 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol is CC1=C2CC34CC3(CCC3CC(O)CCC34C)C2CCC2(C1)OC1CC(C)CN(Cc3ccccc3)C1C2C.
What is the InChIKey of 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol?
The InChIKey is WYAYDFYHSQWOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO2/c1-23-16-31-32(37(20-23)21-26-8-6-5-7-9-26)25(3)35(39-31)15-12-30-29(24(2)18-35)19-36-22-34(30,36)14-10-27-17-28(38)11-13-33(27,36)4/h5-9,23,25,27-28,30-32,38H,10-22H2,1-4H3.
What are the key properties of 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol?
4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol has a molecular weight of 529.81 g/mol, XLogP of 7.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,14'-pentacyclo[8.8.1.01,10.02,7.011,17]nonadec-16-ene]-5'-ol is sourced from PubChem (CID 123968615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).