(2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide

C55H71F3N2O6 — CID 58482179

IUPAC(2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide
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)CCCCCNC(=O)[C@@H](CC(=O)C(F)(F)F)Cc3ccc(C(=O)c4ccccc4)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C55H71F3N2O6/c1-34-28-48-50(36(3)54(66-48)25-23-44-45-21-20-41-31-43(62)22-24-53(41,4)47(45)32-46(44)35(54)2)60(33-34)27-11-15-42(61)14-9-6-10-26-59-52(65)40(30-49(63)55(56,57)58)29-37-16-18-39(19-17-37)51(64)38-12-7-5-8-13-38/h5,7-8,12-13,16-20,34,36,40,43-45,47-48,50,62H,6,9-11,14-15,21-33H2,1-4H3,(H,59,65)/t34-,36+,40+,43-,44-,45-,47-,48+,50-,53-,54-/m0/s1
InChIKeyBBDFNRDBNRBSKU-DJACWIGJSA-N
MW913.17 g/mol
LogP10.35
Rot. Bonds17

About (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide

(2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide (PubChem CID 58482179) has the molecular formula C55H71F3N2O6 and a molecular weight of 913.17 g/mol. Its IUPAC name is (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide.

Molecular Properties

Compound Name(2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide
PubChem CID58482179
Molecular FormulaC55H71F3N2O6
Molecular Weight913.17 g/mol
Exact Mass912.53
IUPAC Name(2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide
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)CCCCCNC(=O)[C@@H](CC(=O)C(F)(F)F)Cc3ccc(C(=O)c4ccccc4)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C55H71F3N2O6/c1-34-28-48-50(36(3)54(66-48)25-23-44-45-21-20-41-31-43(62)22-24-53(41,4)47(45)32-46(44)35(54)2)60(33-34)27-11-15-42(61)14-9-6-10-26-59-52(65)40(30-49(63)55(56,57)58)29-37-16-18-39(19-17-37)51(64)38-12-7-5-8-13-38/h5,7-8,12-13,16-20,34,36,40,43-45,47-48,50,62H,6,9-11,14-15,21-33H2,1-4H3,(H,59,65)/t34-,36+,40+,43-,44-,45-,47-,48+,50-,53-,54-/m0/s1
InChIKeyBBDFNRDBNRBSKU-DJACWIGJSA-N
XLogP10.35
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.17
LogP ≤ 510.35
H-Bond Donors ≤ 52
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 (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide?
The IUPAC name of (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide (CID 58482179) is (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide.
What is the SMILES notation for (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide?
The canonical SMILES for (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide 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)CCCCCNC(=O)[C@@H](CC(=O)C(F)(F)F)Cc3ccc(C(=O)c4ccccc4)cc3)[C@H]1[C@H]2C.
What is the InChIKey of (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide?
The InChIKey is BBDFNRDBNRBSKU-DJACWIGJSA-N. The full InChI is InChI=1S/C55H71F3N2O6/c1-34-28-48-50(36(3)54(66-48)25-23-44-45-21-20-41-31-43(62)22-24-53(41,4)47(45)32-46(44)35(54)2)60(33-34)27-11-15-42(61)14-9-6-10-26-59-52(65)40(30-49(63)55(56,57)58)29-37-16-18-39(19-17-37)51(64)38-12-7-5-8-13-38/h5,7-8,12-13,16-20,34,36,40,43-45,47-48,50,62H,6,9-11,14-15,21-33H2,1-4H3,(H,59,65)/t34-,36+,40+,43-,44-,45-,47-,48+,50-,53-,54-/m0/s1.
What are the key properties of (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide?
(2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide has a molecular weight of 913.17 g/mol, XLogP of 10.35, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[9-[(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]-6-oxononyl]-2-[(4-benzoylphenyl)methyl]-5,5,5-trifluoro-4-oxopentanamide is sourced from PubChem (CID 58482179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).