(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one

C29H46N2O2 — CID 58054757

About (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one

(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one (PubChem CID 58054757) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one.

Molecular Properties

• Compound Name: (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
• PubChem CID: 58054757
• Molecular Formula: C29H46N2O2
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.36
• IUPAC Name: (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
• SMILES: CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C)[C@H]1[C@H]2C
• InChI: InChI=1S/C29H46N2O2/c1-17-12-25-27(31(5)16-17)19(3)29(33-25)11-8-21-22-7-6-20-15-30-26(32)9-10-28(20,4)24(22)13-23(21)18(2)14-29/h17,19-22,24-25,27H,6-16H2,1-5H3,(H,30,32)/t17-,19+,20+,21-,22-,24-,25+,27-,28-,29-/m0/s1
• InChIKey: FQWMDQYVZFKORH-HUUCRYTKSA-N
• XLogP: 5.18
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?

The IUPAC name of (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one (CID 58054757) is (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one.

What is the SMILES notation for (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?

The canonical SMILES for (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one is CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C)[C@H]1[C@H]2C.

What is the InChIKey of (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?

The InChIKey is FQWMDQYVZFKORH-HUUCRYTKSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-17-12-25-27(31(5)16-17)19(3)29(33-25)11-8-21-22-7-6-20-15-30-26(32)9-10-28(20,4)24(22)13-23(21)18(2)14-29/h17,19-22,24-25,27H,6-16H2,1-5H3,(H,30,32)/t17-,19+,20+,21-,22-,24-,25+,27-,28-,29-/m0/s1.

What are the key properties of (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?

(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one has a molecular weight of 454.70 g/mol, XLogP of 5.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one is sourced from PubChem (CID 58054757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).