(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

C32H50N2O2 — CID 58885130

IUPAC(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
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(CCN(C)C)C1
InChIInChI=1S/C32H50N2O2/c1-20-15-27-28(34(18-20)14-13-33(5)6)21(2)32(36-27)12-10-25-24-8-7-22-16-23(35)9-11-29(22,3)26(24)17-31(25)19-30(31,32)4/h16,20-21,24-28H,7-15,17-19H2,1-6H3/t20-,21+,24-,25-,26-,27+,28-,29-,30?,31?,32+/m0/s1
InChIKeyZFTIUOANIXPZSZ-NOYHEKPJSA-N
MW494.76 g/mol
LogP5.56
Rot. Bonds3

About (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

(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 (PubChem CID 58885130) has the molecular formula C32H50N2O2 and a molecular weight of 494.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58885130
Molecular FormulaC32H50N2O2
Molecular Weight494.76 g/mol
Exact Mass494.39
IUPAC Name(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
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(CCN(C)C)C1
InChIInChI=1S/C32H50N2O2/c1-20-15-27-28(34(18-20)14-13-33(5)6)21(2)32(36-27)12-10-25-24-8-7-22-16-23(35)9-11-29(22,3)26(24)17-31(25)19-30(31,32)4/h16,20-21,24-28H,7-15,17-19H2,1-6H3/t20-,21+,24-,25-,26-,27+,28-,29-,30?,31?,32+/m0/s1
InChIKeyZFTIUOANIXPZSZ-NOYHEKPJSA-N
XLogP5.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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-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
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
(3'R)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[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;ethane
CID 143831368
(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[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 58885118
(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
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
(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
(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)-3,4,6,6',11'-pentamethylspiro[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 58885140
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(CCN(C)C)C1.
What is the InChIKey of (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?
The InChIKey is ZFTIUOANIXPZSZ-NOYHEKPJSA-N. The full InChI is InChI=1S/C32H50N2O2/c1-20-15-27-28(34(18-20)14-13-33(5)6)21(2)32(36-27)12-10-25-24-8-7-22-16-23(35)9-11-29(22,3)26(24)17-31(25)19-30(31,32)4/h16,20-21,24-28H,7-15,17-19H2,1-6H3/t20-,21+,24-,25-,26-,27+,28-,29-,30?,31?,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.76 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-[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 is sourced from PubChem (CID 58885130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).