(1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]

C29H43N3O — CID 59130391

About (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]

(1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] (PubChem CID 59130391) has the molecular formula C29H43N3O and a molecular weight of 449.68 g/mol. Its IUPAC name is (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene].

Molecular Properties

• Compound Name: (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]
• PubChem CID: 59130391
• Molecular Formula: C29H43N3O
• Molecular Weight: 449.68 g/mol
• Exact Mass: 449.34
• IUPAC Name: (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]
• SMILES: CC1=C2C[C@H]3[C@@H](CC[C@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
• InChI: InChI=1S/C29H43N3O/c1-16-9-26-27(30-14-16)18(3)29(33-26)8-7-21-22-6-5-20-10-25-19(15-31-32-25)13-28(20,4)24(22)11-23(21)17(2)12-29/h15-16,18,20-22,24,26-27,30H,5-14H2,1-4H3,(H,31,32)/t16-,18+,20-,21-,22-,24-,26+,27-,28-,29-/m0/s1
• InChIKey: CJGYNKHTIHLQLI-SUMVNNPVSA-N
• XLogP: 5.45
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
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'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]?

The IUPAC name of (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] (CID 59130391) is (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene].

What is the SMILES notation for (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]?

The canonical SMILES for (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] is CC1=C2C[C@H]3[C@@H](CC[C@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.

What is the InChIKey of (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]?

The InChIKey is CJGYNKHTIHLQLI-SUMVNNPVSA-N. The full InChI is InChI=1S/C29H43N3O/c1-16-9-26-27(30-14-16)18(3)29(33-26)8-7-21-22-6-5-20-10-25-19(15-31-32-25)13-28(20,4)24(22)11-23(21)17(2)12-29/h15-16,18,20-22,24,26-27,30H,5-14H2,1-4H3,(H,31,32)/t16-,18+,20-,21-,22-,24-,26+,27-,28-,29-/m0/s1.

What are the key properties of (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]?

(1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] has a molecular weight of 449.68 g/mol, XLogP of 5.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] is sourced from PubChem (CID 59130391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).