(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one

C34H44FNO3 — CID 44540094

About (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one (PubChem CID 44540094) has the molecular formula C34H44FNO3 and a molecular weight of 533.73 g/mol. Its IUPAC name is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one.

Molecular Properties

• Compound Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one
• PubChem CID: 44540094
• Molecular Formula: C34H44FNO3
• Molecular Weight: 533.73 g/mol
• Exact Mass: 533.33
• IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one
• SMILES: CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(Cc3ccc(F)cc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C34H44FNO3/c1-19-15-28-31(36(17-19)18-22-5-8-24(35)9-6-22)21(3)34(39-28)14-12-26-27-10-7-23-16-25(37)11-13-33(23,4)30(27)32(38)29(26)20(34)2/h5-9,19,21,25-28,30-31,37H,10-18H2,1-4H3/t19-,21+,25-,26-,27-,28+,30+,31-,33-,34-/m0/s1
• InChIKey: JDRFCODVBBIQON-DHYVRMQQSA-N
• XLogP: 6.23
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one?

The IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one (CID 44540094) is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one.

What is the SMILES notation for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one?

The canonical SMILES for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one is CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(Cc3ccc(F)cc3)[C@H]1[C@H]2C.

What is the InChIKey of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one?

The InChIKey is JDRFCODVBBIQON-DHYVRMQQSA-N. The full InChI is InChI=1S/C34H44FNO3/c1-19-15-28-31(36(17-19)18-22-5-8-24(35)9-6-22)21(3)34(39-28)14-12-26-27-10-7-23-16-25(37)11-13-33(23,4)30(27)32(38)29(26)20(34)2/h5-9,19,21,25-28,30-31,37H,10-18H2,1-4H3/t19-,21+,25-,26-,27-,28+,30+,31-,33-,34-/m0/s1.

What are the key properties of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one?

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one has a molecular weight of 533.73 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one is sourced from PubChem (CID 44540094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).