[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate

C32H45F3N2O4 — CID 145350361

About [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate

[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate (PubChem CID 145350361) has the molecular formula C32H45F3N2O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate.

Molecular Properties

• Compound Name: [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate
• PubChem CID: 145350361
• Molecular Formula: C32H45F3N2O4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.33
• IUPAC Name: [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate
• SMILES: CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC2=C(C)[C@]4(CC[C@H]23)O[C@@H]2C[C@H](C)CN(C(=O)C(F)(F)F)[C@H]2[C@H]4C)C1
• InChI: InChI=1S/C32H45F3N2O4/c1-6-36-29(39)40-21-9-11-30(5)20(14-21)7-8-23-22-10-12-31(18(3)24(22)15-25(23)30)19(4)27-26(41-31)13-17(2)16-37(27)28(38)32(33,34)35/h7,17,19,21-23,25-27H,6,8-16H2,1-5H3,(H,36,39)/t17-,19+,21-,22-,23-,25?,26+,27-,30-,31-/m0/s1
• InChIKey: MVQZOUAGTRFYIY-VAVIOVRWSA-N
• XLogP: 6.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	6.56
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,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-ethylcarbamate?

The IUPAC name of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate (CID 145350361) is [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate.

What is the SMILES notation for [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate?

The canonical SMILES for [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate is CCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC2=C(C)[C@]4(CC[C@H]23)O[C@@H]2C[C@H](C)CN(C(=O)C(F)(F)F)[C@H]2[C@H]4C)C1.

What is the InChIKey of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate?

The InChIKey is MVQZOUAGTRFYIY-VAVIOVRWSA-N. The full InChI is InChI=1S/C32H45F3N2O4/c1-6-36-29(39)40-21-9-11-30(5)20(14-21)7-8-23-22-10-12-31(18(3)24(22)15-25(23)30)19(4)27-26(41-31)13-17(2)16-37(27)28(38)32(33,34)35/h7,17,19,21-23,25-27H,6,8-16H2,1-5H3,(H,36,39)/t17-,19+,21-,22-,23-,25?,26+,27-,30-,31-/m0/s1.

What are the key properties of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate?

[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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-ethylcarbamate has a molecular weight of 578.72 g/mol, XLogP of 6.56, 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,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-ethylcarbamate is sourced from PubChem (CID 145350361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).