(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide

C39H34N2O8 — CID 6661511

IUPAC(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O
InChIInChI=1S/C39H34N2O8/c1-48-30-17-21(18-31(49-2)35(30)44)13-16-28-24-14-15-25-33(37(46)41(36(25)45)38(40)47)27(24)19-29-34(43)26(22-9-5-3-6-10-22)20-32(42)39(28,29)23-11-7-4-8-12-23/h3-14,16-18,20,25,27-29,33,44H,15,19H2,1-2H3,(H2,40,47)/t25-,27+,28-,29-,33-,39-/m0/s1
InChIKeySZZUZQVVFKKBJD-KZKCTAOLSA-N
MW658.71 g/mol
LogP4.86
Rot. Bonds6

About (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide

(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 6661511) has the molecular formula C39H34N2O8 and a molecular weight of 658.71 g/mol. Its IUPAC name is (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
PubChem CID6661511
Molecular FormulaC39H34N2O8
Molecular Weight658.71 g/mol
Exact Mass658.23
IUPAC Name(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O
InChIInChI=1S/C39H34N2O8/c1-48-30-17-21(18-31(49-2)35(30)44)13-16-28-24-14-15-25-33(37(46)41(36(25)45)38(40)47)27(24)19-29-34(43)26(22-9-5-3-6-10-22)20-32(42)39(28,29)23-11-7-4-8-12-23/h3-14,16-18,20,25,27-29,33,44H,15,19H2,1-2H3,(H2,40,47)/t25-,27+,28-,29-,33-,39-/m0/s1
InChIKeySZZUZQVVFKKBJD-KZKCTAOLSA-N
XLogP4.86
TPSA153.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.71
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide with MolForge

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Related Compounds

6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 4161137
methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
CID 3578163
4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 4218688
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 4287609
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661486
(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]isoindole-2-carboxamide
CID 6661359
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,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661467
6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 3281978
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3298394
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]isoindole-2-carboxamide
CID 5128672
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 6660789

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?
The IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide (CID 6661511) is (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide.
What is the SMILES notation for (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?
The canonical SMILES for (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O.
What is the InChIKey of (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?
The InChIKey is SZZUZQVVFKKBJD-KZKCTAOLSA-N. The full InChI is InChI=1S/C39H34N2O8/c1-48-30-17-21(18-31(49-2)35(30)44)13-16-28-24-14-15-25-33(37(46)41(36(25)45)38(40)47)27(24)19-29-34(43)26(22-9-5-3-6-10-22)20-32(42)39(28,29)23-11-7-4-8-12-23/h3-14,16-18,20,25,27-29,33,44H,15,19H2,1-2H3,(H2,40,47)/t25-,27+,28-,29-,33-,39-/m0/s1.
What are the key properties of (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 658.71 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 6661511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).