(1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]

C29H43N3O — CID 25027873

IUPAC(1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]
SMILESCC1=C2C[C@H]3[C@@H](CC[C@@H]4c5cn[nH]c5CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIInChI=1S/C29H43N3O/c1-16-11-26-27(30-14-16)18(3)29(33-26)10-7-19-20-5-6-23-22-15-31-32-25(22)8-9-28(23,4)24(20)12-21(19)17(2)13-29/h15-16,18-20,23-24,26-27,30H,5-14H2,1-4H3,(H,31,32)/t16-,18+,19-,20-,23+,24-,26+,27-,28-,29-/m0/s1
InChIKeySOLZCHSZPLOXHW-RFWSMJOESA-N
MW449.68 g/mol
LogP5.76
Rot. Bonds

About (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]

(1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene] (PubChem CID 25027873) has the molecular formula C29H43N3O and a molecular weight of 449.68 g/mol. Its IUPAC name is (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene].

Molecular Properties

Compound Name(1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]
PubChem CID25027873
Molecular FormulaC29H43N3O
Molecular Weight449.68 g/mol
Exact Mass449.34
IUPAC Name(1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]
SMILESCC1=C2C[C@H]3[C@@H](CC[C@@H]4c5cn[nH]c5CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIInChI=1S/C29H43N3O/c1-16-11-26-27(30-14-16)18(3)29(33-26)10-7-19-20-5-6-23-22-15-31-32-25(22)8-9-28(23,4)24(20)12-21(19)17(2)13-29/h15-16,18-20,23-24,26-27,30H,5-14H2,1-4H3,(H,31,32)/t16-,18+,19-,20-,23+,24-,26+,27-,28-,29-/m0/s1
InChIKeySOLZCHSZPLOXHW-RFWSMJOESA-N
XLogP5.76
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]?
The IUPAC name of (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene] (CID 25027873) is (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene].
What is the SMILES notation for (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]?
The canonical SMILES for (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene] is CC1=C2C[C@H]3[C@@H](CC[C@@H]4c5cn[nH]c5CC[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'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]?
The InChIKey is SOLZCHSZPLOXHW-RFWSMJOESA-N. The full InChI is InChI=1S/C29H43N3O/c1-16-11-26-27(30-14-16)18(3)29(33-26)10-7-19-20-5-6-23-22-15-31-32-25(22)8-9-28(23,4)24(20)12-21(19)17(2)13-29/h15-16,18-20,23-24,26-27,30H,5-14H2,1-4H3,(H,31,32)/t16-,18+,19-,20-,23+,24-,26+,27-,28-,29-/m0/s1.
What are the key properties of (1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene]?
(1'S,2S,2'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene] has a molecular weight of 449.68 g/mol, XLogP of 5.76, 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'R,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[11.8.0.02,10.05,9.014,20]henicosa-5(9),7,19-triene] is sourced from PubChem (CID 25027873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).