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

C45H39NO5 — CID 6660728

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C45H39NO5/c1-3-12-29-15-11-18-34(41(29)48)40-32-23-24-33-39(44(51)46(43(33)50)31-21-19-27(4-2)20-22-31)36(32)25-37-42(49)35(28-13-7-5-8-14-28)26-38(47)45(37,40)30-16-9-6-10-17-30/h3,5-11,13-23,26,33,36-37,39-40,48H,1,4,12,24-25H2,2H3/t33-,36+,37-,39-,40+,45-/m0/s1
InChIKeyIPMAYJZNAYWFOJ-GBWVRFQWSA-N
MW673.81 g/mol
LogP7.71
Rot. Bonds7

About (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660728) has the molecular formula C45H39NO5 and a molecular weight of 673.81 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6660728
Molecular FormulaC45H39NO5
Molecular Weight673.81 g/mol
Exact Mass673.28
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C45H39NO5/c1-3-12-29-15-11-18-34(41(29)48)40-32-23-24-33-39(44(51)46(43(33)50)31-21-19-27(4-2)20-22-31)36(32)25-37-42(49)35(28-13-7-5-8-14-28)26-38(47)45(37,40)30-16-9-6-10-17-30/h3,5-11,13-23,26,33,36-37,39-40,48H,1,4,12,24-25H2,2H3/t33-,36+,37-,39-,40+,45-/m0/s1
InChIKeyIPMAYJZNAYWFOJ-GBWVRFQWSA-N
XLogP7.71
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660746
2-(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3686120
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652102
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660576
(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
(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
2-(4-anilinophenyl)-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 3293407
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
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethenylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660805
(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
6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5155140
2-(4-ethenylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5199594

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660728) is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is IPMAYJZNAYWFOJ-GBWVRFQWSA-N. The full InChI is InChI=1S/C45H39NO5/c1-3-12-29-15-11-18-34(41(29)48)40-32-23-24-33-39(44(51)46(43(33)50)31-21-19-27(4-2)20-22-31)36(32)25-37-42(49)35(28-13-7-5-8-14-28)26-38(47)45(37,40)30-16-9-6-10-17-30/h3,5-11,13-23,26,33,36-37,39-40,48H,1,4,12,24-25H2,2H3/t33-,36+,37-,39-,40+,45-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 673.81 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 6660728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).