6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C33H39BrN2O10 — CID 6638120

IUPAC6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESCOc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)c1O
InChIInChI=1S/C33H39BrN2O10/c1-46-23-15-17(34)14-21(29(23)41)26-18-10-11-19-27(32(44)35(30(19)42)12-6-2-4-8-24(37)38)20(18)16-22-28(26)33(45)36(31(22)43)13-7-3-5-9-25(39)40/h10,14-15,19-20,22,26-28,41H,2-9,11-13,16H2,1H3,(H,37,38)(H,39,40)/t19-,20+,22+,26+,27-,28+/m0/s1
InChIKeyMVSSDPAZVHONKL-AVDIXJAISA-N
MW703.58 g/mol
LogP4.09
Rot. Bonds14

About 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 6638120) has the molecular formula C33H39BrN2O10 and a molecular weight of 703.58 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
PubChem CID6638120
Molecular FormulaC33H39BrN2O10
Molecular Weight703.58 g/mol
Exact Mass702.18
IUPAC Name6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESCOc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)c1O
InChIInChI=1S/C33H39BrN2O10/c1-46-23-15-17(34)14-21(29(23)41)26-18-10-11-19-27(32(44)35(30(19)42)12-6-2-4-8-24(37)38)20(18)16-22-28(26)33(45)36(31(22)43)13-7-3-5-9-25(39)40/h10,14-15,19-20,22,26-28,41H,2-9,11-13,16H2,1H3,(H,37,38)(H,39,40)/t19-,20+,22+,26+,27-,28+/m0/s1
InChIKeyMVSSDPAZVHONKL-AVDIXJAISA-N
XLogP4.09
TPSA178.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.58
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5069137
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6638614
4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3266756
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6637778
3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3295970
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638888
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638698
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6638538
2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3673148
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6648822
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6639070
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2-carboxyethyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6637890

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 6638120) is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is COc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)c1O.
What is the InChIKey of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The InChIKey is MVSSDPAZVHONKL-AVDIXJAISA-N. The full InChI is InChI=1S/C33H39BrN2O10/c1-46-23-15-17(34)14-21(29(23)41)26-18-10-11-19-27(32(44)35(30(19)42)12-6-2-4-8-24(37)38)20(18)16-22-28(26)33(45)36(31(22)43)13-7-3-5-9-25(39)40/h10,14-15,19-20,22,26-28,41H,2-9,11-13,16H2,1H3,(H,37,38)(H,39,40)/t19-,20+,22+,26+,27-,28+/m0/s1.
What are the key properties of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 703.58 g/mol, XLogP of 4.09, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6638120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).