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

C30H44N2O — CID 58366298

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

(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] (PubChem CID 58366298) has the molecular formula C30H44N2O and a molecular weight of 448.70 g/mol. Its IUPAC name is (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene].

Molecular Properties

• Compound Name: (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]
• PubChem CID: 58366298
• Molecular Formula: C30H44N2O
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.35
• IUPAC Name: (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]
• SMILES: CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC5=NCC=C5C[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/C30H44N2O/c1-17-11-27-28(32-16-17)19(3)30(33-27)9-7-22-23-6-5-21-12-26-20(8-10-31-26)15-29(21,4)25(23)13-24(22)18(2)14-30/h8,17,19,21-23,25,27-28,32H,5-7,9-16H2,1-4H3/t17-,19+,21+,22-,23-,25-,27+,28-,29-,30-/m0/s1
• InChIKey: ITVZVLABCXZSJK-DNGXQMGASA-N
• XLogP: 6.10
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	6.10
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'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]?

The IUPAC name of (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] (CID 58366298) is (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene].

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

The canonical SMILES for (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] is CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC5=NCC=C5C[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'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]?

The InChIKey is ITVZVLABCXZSJK-DNGXQMGASA-N. The full InChI is InChI=1S/C30H44N2O/c1-17-11-27-28(32-16-17)19(3)30(33-27)9-7-22-23-6-5-21-12-26-20(8-10-31-26)15-29(21,4)25(23)13-24(22)18(2)14-30/h8,17,19,21-23,25,27-28,32H,5-7,9-16H2,1-4H3/t17-,19+,21+,22-,23-,25-,27+,28-,29-,30-/m0/s1.

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

(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] has a molecular weight of 448.70 g/mol, XLogP of 6.10, 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'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] is sourced from PubChem (CID 58366298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).