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

C39H37NO7 — CID 6661180

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCCN1C(=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(OC)cc(O)cc2OC)C1=O
InChIInChI=1S/C39H37NO7/c1-4-17-40-37(44)26-16-15-25-28(33(26)38(40)45)20-29-36(43)27(22-11-7-5-8-12-22)21-32(42)39(29,23-13-9-6-10-14-23)35(25)34-30(46-2)18-24(41)19-31(34)47-3/h5-15,18-19,21,26,28-29,33,35,41H,4,16-17,20H2,1-3H3/t26-,28+,29-,33-,35+,39-/m0/s1
InChIKeyAGQXCQOYPZWRSI-SRXJVGFFSA-N
MW631.73 g/mol
LogP5.64
Rot. Bonds7

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661180) has the molecular formula C39H37NO7 and a molecular weight of 631.73 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6661180
Molecular FormulaC39H37NO7
Molecular Weight631.73 g/mol
Exact Mass631.26
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCCN1C(=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(OC)cc(O)cc2OC)C1=O
InChIInChI=1S/C39H37NO7/c1-4-17-40-37(44)26-16-15-25-28(33(26)38(40)45)20-29-36(43)27(22-11-7-5-8-12-22)21-32(42)39(29,23-13-9-6-10-14-23)35(25)34-30(46-2)18-24(41)19-31(34)47-3/h5-15,18-19,21,26,28-29,33,35,41H,4,16-17,20H2,1-3H3/t26-,28+,29-,33-,35+,39-/m0/s1
InChIKeyAGQXCQOYPZWRSI-SRXJVGFFSA-N
XLogP5.64
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

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
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-6-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 6660815
(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
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
3-[6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5056142
2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4051760
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
(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661750
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-hydroxy-4-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 6660891
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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661180) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is 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(OC)cc(O)cc2OC)C1=O.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is AGQXCQOYPZWRSI-SRXJVGFFSA-N. The full InChI is InChI=1S/C39H37NO7/c1-4-17-40-37(44)26-16-15-25-28(33(26)38(40)45)20-29-36(43)27(22-11-7-5-8-12-22)21-32(42)39(29,23-13-9-6-10-14-23)35(25)34-30(46-2)18-24(41)19-31(34)47-3/h5-15,18-19,21,26,28-29,33,35,41H,4,16-17,20H2,1-3H3/t26-,28+,29-,33-,35+,39-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 631.73 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).