(3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C39H36BrNO6 — CID 6660624

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C39H36BrNO6/c1-38(2,3)41-36(45)25-16-15-24-27(32(25)37(41)46)19-29-34(43)26(21-11-7-5-8-12-21)20-31(42)39(29,22-13-9-6-10-14-22)33(24)28-17-23(40)18-30(47-4)35(28)44/h5-15,17-18,20,25,27,29,32-33,44H,16,19H2,1-4H3/t25-,27+,29-,32-,33+,39-/m0/s1
InChIKeyMSAOZHANGMUUPT-MVHUXNSOSA-N
MW694.62 g/mol
LogP6.79
Rot. Bonds4

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660624) has the molecular formula C39H36BrNO6 and a molecular weight of 694.62 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6660624
Molecular FormulaC39H36BrNO6
Molecular Weight694.62 g/mol
Exact Mass693.17
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C39H36BrNO6/c1-38(2,3)41-36(45)25-16-15-24-27(32(25)37(41)46)19-29-34(43)26(21-11-7-5-8-12-21)20-31(42)39(29,22-13-9-6-10-14-22)33(24)28-17-23(40)18-30(47-4)35(28)44/h5-15,17-18,20,25,27,29,32-33,44H,16,19H2,1-4H3/t25-,27+,29-,32-,33+,39-/m0/s1
InChIKeyMSAOZHANGMUUPT-MVHUXNSOSA-N
XLogP6.79
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.62
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone 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

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
(3aS,6R,6aS,10aR,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660472
2-tert-butyl-6-(3-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4104388
2-hydroxy-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 4129074
6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549823
2-cyclohexyl-6-(2,3-dibromo-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 4104198
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
6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5160437
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
(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
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
(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 (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660624) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)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)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is MSAOZHANGMUUPT-MVHUXNSOSA-N. The full InChI is InChI=1S/C39H36BrNO6/c1-38(2,3)41-36(45)25-16-15-24-27(32(25)37(41)46)19-29-34(43)26(21-11-7-5-8-12-21)20-31(42)39(29,22-13-9-6-10-14-22)33(24)28-17-23(40)18-30(47-4)35(28)44/h5-15,17-18,20,25,27,29,32-33,44H,16,19H2,1-4H3/t25-,27+,29-,32-,33+,39-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-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 694.62 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-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 6660624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).