1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide

C60H87F3N4O7 — CID 161314297

About 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide

1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 161314297) has the molecular formula C60H87F3N4O7 and a molecular weight of 1033.37 g/mol. Its IUPAC name is 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 161314297
• Molecular Formula: C60H87F3N4O7
• Molecular Weight: 1033.37 g/mol
• Exact Mass: 1032.65
• IUPAC Name: 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(C(=O)CN)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(C(=O)CNC(=O)C(F)(F)F)[C@H]1[C@H]2C
• InChI: InChI=1S/C31H43F3N2O4.C29H44N2O3/c1-16-11-25-27(36(15-16)26(38)14-35-28(39)31(32,33)34)18(3)30(40-25)10-8-21-22-6-5-19-12-20(37)7-9-29(19,4)24(22)13-23(21)17(30)2;1-16-11-25-27(31(15-16)26(33)14-30)18(3)29(34-25)10-8-21-22-6-5-19-12-20(32)7-9-28(19,4)24(22)13-23(21)17(29)2/h5,16,18,20-22,24-25,27,37H,6-15H2,1-4H3,(H,35,39);5,16,18,20-22,24-25,27,32H,6-15,30H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,27-,29-,30?;16-,18+,20-,21-,22-,24-,25+,27-,28-,29?/m00/s1
• InChIKey: VJHHQANSLFLIIR-FOHRQXGPSA-N
• XLogP: 9.12
• TPSA: 154.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.37
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 161314297) is 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(C(=O)CN)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(C(=O)CNC(=O)C(F)(F)F)[C@H]1[C@H]2C.

What is the InChIKey of 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide?

The InChIKey is VJHHQANSLFLIIR-FOHRQXGPSA-N. The full InChI is InChI=1S/C31H43F3N2O4.C29H44N2O3/c1-16-11-25-27(36(15-16)26(38)14-35-28(39)31(32,33)34)18(3)30(40-25)10-8-21-22-6-5-19-12-20(37)7-9-29(19,4)24(22)13-23(21)17(30)2;1-16-11-25-27(31(15-16)26(33)14-30)18(3)29(34-25)10-8-21-22-6-5-19-12-20(32)7-9-28(19,4)24(22)13-23(21)17(29)2/h5,16,18,20-22,24-25,27,37H,6-15H2,1-4H3,(H,35,39);5,16,18,20-22,24-25,27,32H,6-15,30H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,27-,29-,30?;16-,18+,20-,21-,22-,24-,25+,27-,28-,29?/m00/s1.

What are the key properties of 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide?

1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 1033.37 g/mol, XLogP of 9.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 161314297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).