[(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-[2-(3-phenylpropanoylamino)ethyl]carbamate

C41H54F3N3O5 — CID 58682585

IUPAC[(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-[2-(3-phenylpropanoylamino)ethyl]carbamate
SMILESCC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)NCCNC(=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
InChIInChI=1S/C41H54F3N3O5/c1-24-20-34-36(47(23-24)37(49)41(42,43)44)26(3)40(52-34)17-15-30-31-12-11-28-21-29(14-16-39(28,4)33(31)22-32(30)25(40)2)51-38(50)46-19-18-45-35(48)13-10-27-8-6-5-7-9-27/h5-9,11,24,26,29-31,33-34,36H,10,12-23H2,1-4H3,(H,45,48)(H,46,50)/t24-,26+,29-,30-,31-,33-,34+,36-,39-,40-/m0/s1
InChIKeyKBHPUOYGVARAOL-LCNHFIEPSA-N
MW725.89 g/mol
LogP7.29
Rot. Bonds7

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-[2-(3-phenylpropanoylamino)ethyl]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-[2-(3-phenylpropanoylamino)ethyl]carbamate (PubChem CID 58682585) has the molecular formula C41H54F3N3O5 and a molecular weight of 725.89 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-[2-(3-phenylpropanoylamino)ethyl]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-[2-(3-phenylpropanoylamino)ethyl]carbamate
PubChem CID58682585
Molecular FormulaC41H54F3N3O5
Molecular Weight725.89 g/mol
Exact Mass725.40
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-[2-(3-phenylpropanoylamino)ethyl]carbamate
SMILESCC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)NCCNC(=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
InChIInChI=1S/C41H54F3N3O5/c1-24-20-34-36(47(23-24)37(49)41(42,43)44)26(3)40(52-34)17-15-30-31-12-11-28-21-29(14-16-39(28,4)33(31)22-32(30)25(40)2)51-38(50)46-19-18-45-35(48)13-10-27-8-6-5-7-9-27/h5-9,11,24,26,29-31,33-34,36H,10,12-23H2,1-4H3,(H,45,48)(H,46,50)/t24-,26+,29-,30-,31-,33-,34+,36-,39-,40-/m0/s1
InChIKeyKBHPUOYGVARAOL-LCNHFIEPSA-N
XLogP7.29
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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-[2-(3-phenylpropanoylamino)ethyl]carbamate with MolForge

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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-[2-(3-phenylpropanoylamino)ethyl]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-[2-(3-phenylpropanoylamino)ethyl]carbamate (CID 58682585) 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-[2-(3-phenylpropanoylamino)ethyl]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-[2-(3-phenylpropanoylamino)ethyl]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-[2-(3-phenylpropanoylamino)ethyl]carbamate is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)NCCNC(=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-[2-(3-phenylpropanoylamino)ethyl]carbamate?
The InChIKey is KBHPUOYGVARAOL-LCNHFIEPSA-N. The full InChI is InChI=1S/C41H54F3N3O5/c1-24-20-34-36(47(23-24)37(49)41(42,43)44)26(3)40(52-34)17-15-30-31-12-11-28-21-29(14-16-39(28,4)33(31)22-32(30)25(40)2)51-38(50)46-19-18-45-35(48)13-10-27-8-6-5-7-9-27/h5-9,11,24,26,29-31,33-34,36H,10,12-23H2,1-4H3,(H,45,48)(H,46,50)/t24-,26+,29-,30-,31-,33-,34+,36-,39-,40-/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-[2-(3-phenylpropanoylamino)ethyl]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-[2-(3-phenylpropanoylamino)ethyl]carbamate has a molecular weight of 725.89 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 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-[2-(3-phenylpropanoylamino)ethyl]carbamate is sourced from PubChem (CID 58682585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).