4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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

C42H35NO7 — CID 6661665

IUPAC4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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
SMILESO=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2c(O)ccc3ccccc23)C1=O
InChIInChI=1S/C42H35NO7/c44-33-20-17-25-12-7-8-15-27(25)37(33)38-28-18-19-29-36(41(50)43(40(29)49)21-9-16-35(46)47)31(28)22-32-39(48)30(24-10-3-1-4-11-24)23-34(45)42(32,38)26-13-5-2-6-14-26/h1-8,10-15,17-18,20,23,29,31-32,36,38,44H,9,16,19,21-22H2,(H,46,47)/t29-,31+,32-,36-,38+,42-/m0/s1
InChIKeyIPZLNVXLESLHHH-FZVZFETBSA-N
MW665.74 g/mol
LogP6.23
Rot. Bonds7

About 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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 (PubChem CID 6661665) has the molecular formula C42H35NO7 and a molecular weight of 665.74 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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.

Molecular Properties

Compound Name4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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
PubChem CID6661665
Molecular FormulaC42H35NO7
Molecular Weight665.74 g/mol
Exact Mass665.24
IUPAC Name4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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
SMILESO=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2c(O)ccc3ccccc23)C1=O
InChIInChI=1S/C42H35NO7/c44-33-20-17-25-12-7-8-15-27(25)37(33)38-28-18-19-29-36(41(50)43(40(29)49)21-9-16-35(46)47)31(28)22-32-39(48)30(24-10-3-1-4-11-24)23-34(45)42(32,38)26-13-5-2-6-14-26/h1-8,10-15,17-18,20,23,29,31-32,36,38,44H,9,16,19,21-22H2,(H,46,47)/t29-,31+,32-,36-,38+,42-/m0/s1
InChIKeyIPZLNVXLESLHHH-FZVZFETBSA-N
XLogP6.23
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-hydroxynaphthalen-1-yl)-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 with MolForge

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Related Compounds

4-[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]butanoic acid
CID 5098158
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
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
4-[6-[2-(2-hydroxyethoxy)phenyl]-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 4146550
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-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6661669
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6653951
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
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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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?
The IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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 6661665) is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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.
What is the SMILES notation for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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?
The canonical SMILES for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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 is O=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2c(O)ccc3ccccc23)C1=O.
What is the InChIKey of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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?
The InChIKey is IPZLNVXLESLHHH-FZVZFETBSA-N. The full InChI is InChI=1S/C42H35NO7/c44-33-20-17-25-12-7-8-15-27(25)37(33)38-28-18-19-29-36(41(50)43(40(29)49)21-9-16-35(46)47)31(28)22-32-39(48)30(24-10-3-1-4-11-24)23-34(45)42(32,38)26-13-5-2-6-14-26/h1-8,10-15,17-18,20,23,29,31-32,36,38,44H,9,16,19,21-22H2,(H,46,47)/t29-,31+,32-,36-,38+,42-/m0/s1.
What are the key properties of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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?
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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 has a molecular weight of 665.74 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-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 is sourced from PubChem (CID 6661665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).