(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C51H37NO6 — CID 6661693

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C(c1ccccc1)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)C(c5ccccc5)=CC(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc4ccccc4c3O)C2=O)cc1
InChIInChI=1S/C51H37NO6/c53-43-29-40(30-12-4-1-5-13-30)48(56)42-28-41-37(45(51(42,43)34-17-8-3-9-18-34)39-25-22-31-14-10-11-19-36(31)47(39)55)26-27-38-44(41)50(58)52(49(38)57)35-23-20-33(21-24-35)46(54)32-15-6-2-7-16-32/h1-26,29,38,41-42,44-45,55H,27-28H2/t38-,41+,42-,44-,45+,51-/m0/s1
InChIKeyONFLXRPWRZBBRP-FPJJMUHYSA-N
MW759.86 g/mol
LogP8.81
Rot. Bonds6

About (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661693) has the molecular formula C51H37NO6 and a molecular weight of 759.86 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6661693
Molecular FormulaC51H37NO6
Molecular Weight759.86 g/mol
Exact Mass759.26
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C(c1ccccc1)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)C(c5ccccc5)=CC(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc4ccccc4c3O)C2=O)cc1
InChIInChI=1S/C51H37NO6/c53-43-29-40(30-12-4-1-5-13-30)48(56)42-28-41-37(45(51(42,43)34-17-8-3-9-18-34)39-25-22-31-14-10-11-19-36(31)47(39)55)26-27-38-44(41)50(58)52(49(38)57)35-23-20-33(21-24-35)46(54)32-15-6-2-7-16-32/h1-26,29,38,41-42,44-45,55H,27-28H2/t38-,41+,42-,44-,45+,51-/m0/s1
InChIKeyONFLXRPWRZBBRP-FPJJMUHYSA-N
XLogP8.81
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.86
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6661709
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6661707
2-(4-acetylphenyl)-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4590601
4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 5098158
2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5085279
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660895
2-(4-acetylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549824
2-(4-benzoylphenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5098156
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660354
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660392
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6661669
6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5160437

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661693) is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C(c1ccccc1)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)C(c5ccccc5)=CC(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc4ccccc4c3O)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is ONFLXRPWRZBBRP-FPJJMUHYSA-N. The full InChI is InChI=1S/C51H37NO6/c53-43-29-40(30-12-4-1-5-13-30)48(56)42-28-41-37(45(51(42,43)34-17-8-3-9-18-34)39-25-22-31-14-10-11-19-36(31)47(39)55)26-27-38-44(41)50(58)52(49(38)57)35-23-20-33(21-24-35)46(54)32-15-6-2-7-16-32/h1-26,29,38,41-42,44-45,55H,27-28H2/t38-,41+,42-,44-,45+,51-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 759.86 g/mol, XLogP of 8.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).