N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide

C48H59F3N2O5 — CID 58482162

IUPACN-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC1=C2C[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(CCCC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)C(F)(F)F)[C@H]1[C@H]2C
InChIInChI=1S/C48H59F3N2O5/c1-28-23-42-43(30(3)47(58-42)21-19-36-37-17-16-34-25-35(54)18-20-46(34,4)39(37)26-38(36)29(47)2)53(27-28)22-8-11-41(55)40(52-45(57)48(49,50)51)24-31-12-14-33(15-13-31)44(56)32-9-6-5-7-10-32/h5-7,9-10,12-16,28,30,35-37,39-40,42-43,54H,8,11,17-27H2,1-4H3,(H,52,57)/t28-,30+,35-,36-,37-,39-,40-,42+,43-,46-,47-/m0/s1
InChIKeyGSAMUIGTHUUAPL-NCQCHZBHSA-N
MW801.00 g/mol
LogP8.58
Rot. Bonds10

About N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 58482162) has the molecular formula C48H59F3N2O5 and a molecular weight of 801.00 g/mol. Its IUPAC name is N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID58482162
Molecular FormulaC48H59F3N2O5
Molecular Weight801.00 g/mol
Exact Mass800.44
IUPAC NameN-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC1=C2C[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(CCCC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)C(F)(F)F)[C@H]1[C@H]2C
InChIInChI=1S/C48H59F3N2O5/c1-28-23-42-43(30(3)47(58-42)21-19-36-37-17-16-34-25-35(54)18-20-46(34,4)39(37)26-38(36)29(47)2)53(27-28)22-8-11-41(55)40(52-45(57)48(49,50)51)24-31-12-14-33(15-13-31)44(56)32-9-6-5-7-10-32/h5-7,9-10,12-16,28,30,35-37,39-40,42-43,54H,8,11,17-27H2,1-4H3,(H,52,57)/t28-,30+,35-,36-,37-,39-,40-,42+,43-,46-,47-/m0/s1
InChIKeyGSAMUIGTHUUAPL-NCQCHZBHSA-N
XLogP8.58
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide (CID 58482162) is N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide is CC1=C2C[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(CCCC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)C(F)(F)F)[C@H]1[C@H]2C.
What is the InChIKey of N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GSAMUIGTHUUAPL-NCQCHZBHSA-N. The full InChI is InChI=1S/C48H59F3N2O5/c1-28-23-42-43(30(3)47(58-42)21-19-36-37-17-16-34-25-35(54)18-20-46(34,4)39(37)26-38(36)29(47)2)53(27-28)22-8-11-41(55)40(52-45(57)48(49,50)51)24-31-12-14-33(15-13-31)44(56)32-9-6-5-7-10-32/h5-7,9-10,12-16,28,30,35-37,39-40,42-43,54H,8,11,17-27H2,1-4H3,(H,52,57)/t28-,30+,35-,36-,37-,39-,40-,42+,43-,46-,47-/m0/s1.
What are the key properties of N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 801.00 g/mol, XLogP of 8.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,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]-1-(4-benzoylphenyl)-3-oxohexan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58482162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).