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

C46H37NO6 — CID 6661727

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(O)c4ccccc34)C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C46H37NO6/c48-30-17-15-27(16-18-30)23-24-47-44(52)35-20-19-34-37(41(35)45(47)53)25-38-43(51)36(28-9-3-1-4-10-28)26-40(50)46(38,29-11-5-2-6-12-29)42(34)33-21-22-39(49)32-14-8-7-13-31(32)33/h1-19,21-22,26,35,37-38,41-42,48-49H,20,23-25H2/t35-,37+,38-,41-,42-,46-/m0/s1
InChIKeyZUKWBUKRJHRWLR-KXVGLASNSA-N
MW699.80 g/mol
LogP7.32
Rot. Bonds6

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661727) has the molecular formula C46H37NO6 and a molecular weight of 699.80 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6661727
Molecular FormulaC46H37NO6
Molecular Weight699.80 g/mol
Exact Mass699.26
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(O)c4ccccc34)C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C46H37NO6/c48-30-17-15-27(16-18-30)23-24-47-44(52)35-20-19-34-37(41(35)45(47)53)25-38-43(51)36(28-9-3-1-4-10-28)26-40(50)46(38,29-11-5-2-6-12-29)42(34)33-21-22-39(49)32-14-8-7-13-31(32)33/h1-19,21-22,26,35,37-38,41-42,48-49H,20,23-25H2/t35-,37+,38-,41-,42-,46-/m0/s1
InChIKeyZUKWBUKRJHRWLR-KXVGLASNSA-N
XLogP7.32
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.80
LogP ≤ 57.32
H-Bond Donors ≤ 52
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)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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

(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660815
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661233
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-hydroxy-4-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660891
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661309
3-[(3aS,6S,6aS,10aR,11aS,11bR)-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 6660942
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-hydroxy-6-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5048969
2-ethyl-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 3474195
4-[(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]butanoic acid
CID 6661665
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4287609
2-hydroxy-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 4129074
6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549823

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661727) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(O)c4ccccc34)C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is ZUKWBUKRJHRWLR-KXVGLASNSA-N. The full InChI is InChI=1S/C46H37NO6/c48-30-17-15-27(16-18-30)23-24-47-44(52)35-20-19-34-37(41(35)45(47)53)25-38-43(51)36(28-9-3-1-4-10-28)26-40(50)46(38,29-11-5-2-6-12-29)42(34)33-21-22-39(49)32-14-8-7-13-31(32)33/h1-19,21-22,26,35,37-38,41-42,48-49H,20,23-25H2/t35-,37+,38-,41-,42-,46-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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 699.80 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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 6661727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).