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

C38H56N2O4S — CID 11707230

About 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

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 (PubChem CID 11707230) has the molecular formula C38H56N2O4S and a molecular weight of 636.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11707230
• Molecular Formula: C38H56N2O4S
• Molecular Weight: 636.94 g/mol
• Exact Mass: 636.40
• IUPAC Name: 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
• SMILES: C[C@H]1C[C@H]2OC3(CC[C@H]4[C@@H]5CCC6=C[C@@H](O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(CCNS(=O)(=O)CCc2ccccc2)C1
• InChI: InChI=1S/C38H56N2O4S/c1-25-20-33-34(40(23-25)18-17-39-45(42,43)19-14-27-8-6-5-7-9-27)26(2)38(44-33)16-13-31-30-11-10-28-21-29(41)12-15-35(28,3)32(30)22-37(31)24-36(37,38)4/h5-9,21,25-26,29-34,39,41H,10-20,22-24H2,1-4H3/t25-,26+,29-,30-,31-,32-,33+,34-,35-,36?,37?,38?/m0/s1
• InChIKey: FQDPMERKPQVGTJ-IHFYBBHHSA-N
• XLogP: 5.96
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.94
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1C[C@H]2OC3(CC[C@H]4[C@@H]5CCC6=C[C@@H](O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(CCNS(=O)(=O)CCc2ccccc2)C1.

What is the InChIKey of 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?

The InChIKey is FQDPMERKPQVGTJ-IHFYBBHHSA-N. The full InChI is InChI=1S/C38H56N2O4S/c1-25-20-33-34(40(23-25)18-17-39-45(42,43)19-14-27-8-6-5-7-9-27)26(2)38(44-33)16-13-31-30-11-10-28-21-29(41)12-15-35(28,3)32(30)22-37(31)24-36(37,38)4/h5-9,21,25-26,29-34,39,41H,10-20,22-24H2,1-4H3/t25-,26+,29-,30-,31-,32-,33+,34-,35-,36?,37?,38?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 636.94 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 11707230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).