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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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 158970603) has the molecular formula C145H226N10O10
and a molecular weight of 2269.46 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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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).
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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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 158970603) 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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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](CCC4=CC(=O)NCC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)NCC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)C=C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C)[C@H]1[C@H]2C.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.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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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 JNTODBQCDQDLFM-FYSYVYTGSA-N. The full InChI is InChI=1S/2C29H46N2O2.C29H44N2O2.C29H46N2O2.C29H44N2O2/c3*1-17-12-25-27(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;2*1-17-12-25-27(31(5)16-17)19(3)29(33-25)9-8-21-22-7-6-20-13-26(32)30-11-10-28(20,4)24(22)14-23(21)18(2)15-29/h2*17,19-22,24-25,27H,6-16H2,1-5H3,(H,30,32);9-10,17,19-22,24-25,27H,6-8,11-16H2,1-5H3,(H,30,32);17,19-22,24-25,27H,6-16H2,1-5H3,(H,30,32);13,17,19,21-22,24-25,27H,6-12,14-16H2,1-5H3,(H,30,32)/t4*17-,19+,20+,21-,22-,24-,25+,27-,28-,29-;17-,19+,21-,22-,24-,25+,27-,28-,29-/m00000/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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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 2269.46 g/mol, XLogP of 25.59, 0 rotatable bonds, 5 hydrogen bond donors, and 15 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]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((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 158970603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).