(2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C40H33N3O7 — CID 6640842

IUPAC(2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc(O)c([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c(OC)c1
InChIInChI=1S/C40H33N3O7/c1-49-27-20-32(44)35(33(21-27)50-2)36-28-18-19-41-38(47)42(26-16-10-5-11-17-26)39(48)43(41)31(28)23-30-37(46)29(24-12-6-3-7-13-24)22-34(45)40(30,36)25-14-8-4-9-15-25/h3-18,20-22,30-31,36,44H,19,23H2,1-2H3/t30-,31+,36+,40-/m0/s1
InChIKeyKVOUUBRWTNOMBU-MTCNOOPNSA-N
MW667.72 g/mol
LogP4.98
Rot. Bonds6

About (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6640842) has the molecular formula C40H33N3O7 and a molecular weight of 667.72 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6640842
Molecular FormulaC40H33N3O7
Molecular Weight667.72 g/mol
Exact Mass667.23
IUPAC Name(2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc(O)c([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c(OC)c1
InChIInChI=1S/C40H33N3O7/c1-49-27-20-32(44)35(33(21-27)50-2)36-28-18-19-41-38(47)42(26-16-10-5-11-17-26)39(48)43(41)31(28)23-30-37(46)29(24-12-6-3-7-13-24)22-34(45)40(30,36)25-14-8-4-9-15-25/h3-18,20-22,30-31,36,44H,19,23H2,1-2H3/t30-,31+,36+,40-/m0/s1
InChIKeyKVOUUBRWTNOMBU-MTCNOOPNSA-N
XLogP4.98
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.72
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone with MolForge

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Related Compounds

(2R,3S,8R,10R)-2-(2-hydroxy-4-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640839
2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 4088952
(2S,3S,8R,10R)-2-(3-hydroxy-4-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640875
(2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640854
(2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640833
2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 3518063
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640866
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640901
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxy-4,6-dimethoxyphenyl)-13-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639450
(2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640832
(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
(2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640926

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6640842) is (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc(O)c([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c(OC)c1.
What is the InChIKey of (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is KVOUUBRWTNOMBU-MTCNOOPNSA-N. The full InChI is InChI=1S/C40H33N3O7/c1-49-27-20-32(44)35(33(21-27)50-2)36-28-18-19-41-38(47)42(26-16-10-5-11-17-26)39(48)43(41)31(28)23-30-37(46)29(24-12-6-3-7-13-24)22-34(45)40(30,36)25-14-8-4-9-15-25/h3-18,20-22,30-31,36,44H,19,23H2,1-2H3/t30-,31+,36+,40-/m0/s1.
What are the key properties of (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 667.72 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6640842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).