(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

C44H39NO8 — CID 6661233

IUPAC(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O
InChIInChI=1S/C44H39NO8/c1-52-35-21-27(22-36(53-2)41(35)49)39-30-17-18-31-38(43(51)45(42(31)50)20-19-25-13-15-29(46)16-14-25)33(30)23-34-40(48)32(26-9-5-3-6-10-26)24-37(47)44(34,39)28-11-7-4-8-12-28/h3-17,21-22,24,31,33-34,38-39,46,49H,18-20,23H2,1-2H3/t31-,33+,34-,38-,39-,44-/m0/s1
InChIKeyFCFBTEPLDKZQFF-KPYUUINRSA-N
MW709.80 g/mol
LogP6.18
Rot. Bonds8

About (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

(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 (PubChem CID 6661233) has the molecular formula C44H39NO8 and a molecular weight of 709.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6661233
Molecular FormulaC44H39NO8
Molecular Weight709.80 g/mol
Exact Mass709.27
IUPAC Name(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O
InChIInChI=1S/C44H39NO8/c1-52-35-21-27(22-36(53-2)41(35)49)39-30-17-18-31-38(43(51)45(42(31)50)20-19-25-13-15-29(46)16-14-25)33(30)23-34-40(48)32(26-9-5-3-6-10-26)24-37(47)44(34,39)28-11-7-4-8-12-28/h3-17,21-22,24,31,33-34,38-39,46,49H,18-20,23H2,1-2H3/t31-,33+,34-,38-,39-,44-/m0/s1
InChIKeyFCFBTEPLDKZQFF-KPYUUINRSA-N
XLogP6.18
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.80
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-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 with MolForge

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Related Compounds

(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
(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-(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
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
3-[6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 3325346
3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 6661360
(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
6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6661324
6-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 4103491
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
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661180
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is FCFBTEPLDKZQFF-KPYUUINRSA-N. The full InChI is InChI=1S/C44H39NO8/c1-52-35-21-27(22-36(53-2)41(35)49)39-30-17-18-31-38(43(51)45(42(31)50)20-19-25-13-15-29(46)16-14-25)33(30)23-34-40(48)32(26-9-5-3-6-10-26)24-37(47)44(34,39)28-11-7-4-8-12-28/h3-17,21-22,24,31,33-34,38-39,46,49H,18-20,23H2,1-2H3/t31-,33+,34-,38-,39-,44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 709.80 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6661233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).