[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate

C42H55F3N2O5 — CID 58482183

About [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate

[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate (PubChem CID 58482183) has the molecular formula C42H55F3N2O5 and a molecular weight of 724.90 g/mol. Its IUPAC name is [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate.

Molecular Properties

• Compound Name: [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate
• PubChem CID: 58482183
• Molecular Formula: C42H55F3N2O5
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.41
• IUPAC Name: [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)NCCCC(=O)CCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)C(F)(F)F)[C@H]1[C@H]2C
• InChI: InChI=1S/C42H55F3N2O5/c1-25-21-36-37(47(24-25)38(49)42(43,44)45)27(3)41(52-36)19-17-32-33-15-13-29-22-31(16-18-40(29,4)35(33)23-34(32)26(41)2)51-39(50)46-20-8-11-30(48)14-12-28-9-6-5-7-10-28/h5-7,9-10,13,25,27,31-33,35-37H,8,11-12,14-24H2,1-4H3,(H,46,50)/t25-,27+,31-,32-,33-,35-,36+,37-,40-,41-/m0/s1
• InChIKey: JHDNPYNOJWWGQT-SCIDXDCASA-N
• XLogP: 8.52
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate?

The IUPAC name of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate (CID 58482183) is [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate.

What is the SMILES notation for [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate?

The canonical SMILES for [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)NCCCC(=O)CCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)C(F)(F)F)[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)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate?

The InChIKey is JHDNPYNOJWWGQT-SCIDXDCASA-N. The full InChI is InChI=1S/C42H55F3N2O5/c1-25-21-36-37(47(24-25)38(49)42(43,44)45)27(3)41(52-36)19-17-32-33-15-13-29-22-31(16-18-40(29,4)35(33)23-34(32)26(41)2)51-39(50)46-20-8-11-30(48)14-12-28-9-6-5-7-10-28/h5-7,9-10,13,25,27,31-33,35-37H,8,11-12,14-24H2,1-4H3,(H,46,50)/t25-,27+,31-,32-,33-,35-,36+,37-,40-,41-/m0/s1.

What are the key properties of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate?

[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate has a molecular weight of 724.90 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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)-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[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]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate is sourced from PubChem (CID 58482183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).