4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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

C44H33NO9 — CID 6661785

IUPAC4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](C5=COc6ccc(O)cc6C5)[C@]5(c6ccccc6)C(=O)C=C(c6ccccc6)C(=O)[C@@H]5C[C@H]43)C2=O)cc1O
InChIInChI=1S/C44H33NO9/c46-28-12-16-36-24(18-28)17-25(22-54-36)39-29-14-15-31-38(42(51)45(41(31)50)27-11-13-30(43(52)53)35(47)19-27)33(29)20-34-40(49)32(23-7-3-1-4-8-23)21-37(48)44(34,39)26-9-5-2-6-10-26/h1-14,16,18-19,21-22,31,33-34,38-39,46-47H,15,17,20H2,(H,52,53)/t31-,33+,34-,38-,39-,44-/m0/s1
InChIKeyWPPMQBAKMDFCAH-KPYUUINRSA-N
MW719.75 g/mol
LogP6.18
Rot. Bonds5

About 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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 (PubChem CID 6661785) has the molecular formula C44H33NO9 and a molecular weight of 719.75 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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.

Molecular Properties

Compound Name4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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
PubChem CID6661785
Molecular FormulaC44H33NO9
Molecular Weight719.75 g/mol
Exact Mass719.22
IUPAC Name4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](C5=COc6ccc(O)cc6C5)[C@]5(c6ccccc6)C(=O)C=C(c6ccccc6)C(=O)[C@@H]5C[C@H]43)C2=O)cc1O
InChIInChI=1S/C44H33NO9/c46-28-12-16-36-24(18-28)17-25(22-54-36)39-29-14-15-31-38(42(51)45(41(31)50)27-11-13-30(43(52)53)35(47)19-27)33(29)20-34-40(49)32(23-7-3-1-4-8-23)21-37(48)44(34,39)26-9-5-2-6-10-26/h1-14,16,18-19,21-22,31,33-34,38-39,46-47H,15,17,20H2,(H,52,53)/t31-,33+,34-,38-,39-,44-/m0/s1
InChIKeyWPPMQBAKMDFCAH-KPYUUINRSA-N
XLogP6.18
TPSA158.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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 with MolForge

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Related Compounds

(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661766
(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661750
6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-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 6661780
2-hydroxy-4-[6-[5-(hydroxymethyl)furan-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]benzoic acid
CID 3313598
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
2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4177855
2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5104097
4-[(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 6661481
(3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661075
6-(2-chloro-4-hydroxyphenyl)-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 3551579
2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4051760
2-(4-anilinophenyl)-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 5067473

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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?
The IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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 6661785) is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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.
What is the SMILES notation for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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?
The canonical SMILES for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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 is O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](C5=COc6ccc(O)cc6C5)[C@]5(c6ccccc6)C(=O)C=C(c6ccccc6)C(=O)[C@@H]5C[C@H]43)C2=O)cc1O.
What is the InChIKey of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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?
The InChIKey is WPPMQBAKMDFCAH-KPYUUINRSA-N. The full InChI is InChI=1S/C44H33NO9/c46-28-12-16-36-24(18-28)17-25(22-54-36)39-29-14-15-31-38(42(51)45(41(31)50)27-11-13-30(43(52)53)35(47)19-27)33(29)20-34-40(49)32(23-7-3-1-4-8-23)21-37(48)44(34,39)26-9-5-2-6-10-26/h1-14,16,18-19,21-22,31,33-34,38-39,46-47H,15,17,20H2,(H,52,53)/t31-,33+,34-,38-,39-,44-/m0/s1.
What are the key properties of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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?
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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 has a molecular weight of 719.75 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-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 is sourced from PubChem (CID 6661785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).