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

C41H38BrNO8 — CID 6661324

IUPAC6-[(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(Br)c1O
InChIInChI=1S/C41H38BrNO8/c1-51-32-20-24(19-31(42)38(32)48)36-26-16-17-27-35(40(50)43(39(27)49)18-10-4-9-15-34(45)46)29(26)21-30-37(47)28(23-11-5-2-6-12-23)22-33(44)41(30,36)25-13-7-3-8-14-25/h2-3,5-8,11-14,16,19-20,22,27,29-30,35-36,48H,4,9-10,15,17-18,21H2,1H3,(H,45,46)/t27-,29+,30-,35-,36-,41-/m0/s1
InChIKeySUNBVPHVMHQCFK-KRJQWBDRSA-N
MW752.66 g/mol
LogP6.63
Rot. Bonds10

About 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

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 (PubChem CID 6661324) has the molecular formula C41H38BrNO8 and a molecular weight of 752.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID6661324
Molecular FormulaC41H38BrNO8
Molecular Weight752.66 g/mol
Exact Mass751.18
IUPAC Name6-[(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(Br)c1O
InChIInChI=1S/C41H38BrNO8/c1-51-32-20-24(19-31(42)38(32)48)36-26-16-17-27-35(40(50)43(39(27)49)18-10-4-9-15-34(45)46)29(26)21-30-37(47)28(23-11-5-2-6-12-23)22-33(44)41(30,36)25-13-7-3-8-14-25/h2-3,5-8,11-14,16,19-20,22,27,29-30,35-36,48H,4,9-10,15,17-18,21H2,1H3,(H,45,46)/t27-,29+,30-,35-,36-,41-/m0/s1
InChIKeySUNBVPHVMHQCFK-KRJQWBDRSA-N
XLogP6.63
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.66
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
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
(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
4-[6-(2,3-dibromo-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]butanoic acid
CID 4232986
3-[6-(5-bromo-2-hydroxy-3-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 3555821
4-[6-(3-ethoxy-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]butanoic acid
CID 5207075
(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
6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-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 6660412
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
2-(4-acetylphenyl)-6-(3-bromo-4-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 3299435
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-chlorophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661304

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(Br)c1O.
What is the InChIKey of 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?
The InChIKey is SUNBVPHVMHQCFK-KRJQWBDRSA-N. The full InChI is InChI=1S/C41H38BrNO8/c1-51-32-20-24(19-31(42)38(32)48)36-26-16-17-27-35(40(50)43(39(27)49)18-10-4-9-15-34(45)46)29(26)21-30-37(47)28(23-11-5-2-6-12-23)22-33(44)41(30,36)25-13-7-3-8-14-25/h2-3,5-8,11-14,16,19-20,22,27,29-30,35-36,48H,4,9-10,15,17-18,21H2,1H3,(H,45,46)/t27-,29+,30-,35-,36-,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 752.66 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6661324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).