(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

C45H35N3O6 — CID 6640866

IUPAC(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
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@H]12
InChIInChI=1S/C45H35N3O6/c49-39-25-33(54-28-29-13-5-1-6-14-29)21-22-35(39)41-34-23-24-46-43(52)47(32-19-11-4-12-20-32)44(53)48(46)38(34)27-37-42(51)36(30-15-7-2-8-16-30)26-40(50)45(37,41)31-17-9-3-10-18-31/h1-23,25-26,37-38,41,49H,24,27-28H2/t37-,38+,41+,45-/m0/s1
InChIKeyMXMKVPASCWQRQO-PBUWGAOISA-N
MW713.79 g/mol
LogP6.54
Rot. Bonds7

About (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

(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 (PubChem CID 6640866) has the molecular formula C45H35N3O6 and a molecular weight of 713.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640866
Molecular FormulaC45H35N3O6
Molecular Weight713.79 g/mol
Exact Mass713.25
IUPAC Name(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
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@H]12
InChIInChI=1S/C45H35N3O6/c49-39-25-33(54-28-29-13-5-1-6-14-29)21-22-35(39)41-34-23-24-46-43(52)47(32-19-11-4-12-20-32)44(53)48(46)38(34)27-37-42(51)36(30-15-7-2-8-16-30)26-40(50)45(37,41)31-17-9-3-10-18-31/h1-23,25-26,37-38,41,49H,24,27-28H2/t37-,38+,41+,45-/m0/s1
InChIKeyMXMKVPASCWQRQO-PBUWGAOISA-N
XLogP6.54
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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-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
(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
13-(3-chlorophenyl)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5197046
(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
(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
(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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641226
(3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660770
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is MXMKVPASCWQRQO-PBUWGAOISA-N. The full InChI is InChI=1S/C45H35N3O6/c49-39-25-33(54-28-29-13-5-1-6-14-29)21-22-35(39)41-34-23-24-46-43(52)47(32-19-11-4-12-20-32)44(53)48(46)38(34)27-37-42(51)36(30-15-7-2-8-16-30)26-40(50)45(37,41)31-17-9-3-10-18-31/h1-23,25-26,37-38,41,49H,24,27-28H2/t37-,38+,41+,45-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 713.79 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).