N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide

C52H66F3N3O6 — CID 58482164

IUPACN-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide
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(CCCCNC(=O)C(F)(F)F)NC(=O)c3ccc(C(=O)c4ccccc4)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C52H66F3N3O6/c1-31-27-45-46(33(3)51(64-45)24-22-39-40-20-19-37-28-38(59)21-23-50(37,4)42(40)29-41(39)32(51)2)58(30-31)26-10-14-44(60)43(13-8-9-25-56-49(63)52(53,54)55)57-48(62)36-17-15-35(16-18-36)47(61)34-11-6-5-7-12-34/h5-7,11-12,15-19,31,33,38-40,42-43,45-46,59H,8-10,13-14,20-30H2,1-4H3,(H,56,63)(H,57,62)/t31-,33+,38-,39-,40-,42-,43?,45+,46-,50-,51-/m0/s1
InChIKeyFBKMUFLOCHKXQM-TZKCXOMBSA-N
MW886.11 g/mol
LogP8.94
Rot. Bonds14

About N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide

N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide (PubChem CID 58482164) has the molecular formula C52H66F3N3O6 and a molecular weight of 886.11 g/mol. Its IUPAC name is N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide.

Molecular Properties

Compound NameN-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide
PubChem CID58482164
Molecular FormulaC52H66F3N3O6
Molecular Weight886.11 g/mol
Exact Mass885.49
IUPAC NameN-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide
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(CCCCNC(=O)C(F)(F)F)NC(=O)c3ccc(C(=O)c4ccccc4)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C52H66F3N3O6/c1-31-27-45-46(33(3)51(64-45)24-22-39-40-20-19-37-28-38(59)21-23-50(37,4)42(40)29-41(39)32(51)2)58(30-31)26-10-14-44(60)43(13-8-9-25-56-49(63)52(53,54)55)57-48(62)36-17-15-35(16-18-36)47(61)34-11-6-5-7-12-34/h5-7,11-12,15-19,31,33,38-40,42-43,45-46,59H,8-10,13-14,20-30H2,1-4H3,(H,56,63)(H,57,62)/t31-,33+,38-,39-,40-,42-,43?,45+,46-,50-,51-/m0/s1
InChIKeyFBKMUFLOCHKXQM-TZKCXOMBSA-N
XLogP8.94
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.11
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide?
The IUPAC name of N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide (CID 58482164) is N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide.
What is the SMILES notation for N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide?
The canonical SMILES for N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide 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(CCCCNC(=O)C(F)(F)F)NC(=O)c3ccc(C(=O)c4ccccc4)cc3)[C@H]1[C@H]2C.
What is the InChIKey of N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide?
The InChIKey is FBKMUFLOCHKXQM-TZKCXOMBSA-N. The full InChI is InChI=1S/C52H66F3N3O6/c1-31-27-45-46(33(3)51(64-45)24-22-39-40-20-19-37-28-38(59)21-23-50(37,4)42(40)29-41(39)32(51)2)58(30-31)26-10-14-44(60)43(13-8-9-25-56-49(63)52(53,54)55)57-48(62)36-17-15-35(16-18-36)47(61)34-11-6-5-7-12-34/h5-7,11-12,15-19,31,33,38-40,42-43,45-46,59H,8-10,13-14,20-30H2,1-4H3,(H,56,63)(H,57,62)/t31-,33+,38-,39-,40-,42-,43?,45+,46-,50-,51-/m0/s1.
What are the key properties of N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide?
N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide has a molecular weight of 886.11 g/mol, XLogP of 8.94, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(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]-4-oxo-9-[(2,2,2-trifluoroacetyl)amino]nonan-5-yl]-4-benzoylbenzamide is sourced from PubChem (CID 58482164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).